NP-MRD: Showing NP-Card for Cetyl-trimethyl-ammonium (NP0002868)

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Record Information

Version

1.0

Created at

2020-11-23 19:42:25 UTC

Updated at

2021-08-12 19:52:22 UTC

NP-MRD ID

NP0002868

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cetyl-trimethyl-ammonium

Provided By

BMRB

Description

Cetyl-Trimethyl-Ammonium is also known as cetrimonium or hexadecyltrimethylammonium. It was first documented in 1968 (PMID: 5758558). Based on a literature review a significant number of articles have been published on Cetyl-Trimethyl-Ammonium (PMID: 17984079) (PMID: 11999517) (PMID: 18762921) (PMID: 24020648).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


     RDKit          2D

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M  CHG  1  17   1
M  END

NP0002868
     RDKit          3D

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M  CHG  1  17   1
M  END


     RDKit          2D

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    4.8466   -1.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3466   -1.4961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530    1.5039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530    1.5071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8466   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3466   -1.4897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3530    1.5103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1470    1.5135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1534   -1.4865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6534   -1.4833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6470    1.5167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1470    1.5199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1534   -1.4801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6534   -1.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6470    1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1470    1.5263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1534   -1.4737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5441   -0.8498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5404    0.9084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6426   -1.6469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2745   -1.5771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1566   -2.9673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0259    1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2676    1.6388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1438    3.0327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7563    0.9153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8362   -1.4525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1502    0.0391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  6
 17 18  1  0
 17 19  1  0
 17 20  1  0
  1 21  1  1
  1 22  1  0
  1 23  1  0
  2 24  1  1
  2 25  1  0
  3 26  1  1
  3 27  1  0
  4 28  1  1
  4 29  1  0
  5 30  1  1
  5 31  1  0
  6 32  1  6
  6 33  1  0
  7 34  1  6
  7 35  1  0
  8 36  1  1
  8 37  1  0
  9 38  1  1
  9 39  1  0
 10 40  1  6
 10 41  1  0
 11 42  1  6
 11 43  1  0
 12 44  1  6
 12 45  1  0
 13 46  1  6
 13 47  1  0
 14 48  1  1
 14 49  1  0
 15 50  1  1
 15 51  1  0
 16 52  1  6
 16 53  1  0
 18 54  1  6
 18 55  1  0
 18 56  1  0
 19 57  1  6
 19 58  1  0
 19 59  1  0
 20 60  1  1
 20 61  1  0
 20 62  1  0
M  CHG  1  17   1
M  END
> <DATABASE_ID>
NP0002868

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1

> <INCHI_KEY>
RLGQACBPNDBWTB-UHFFFAOYSA-N

> <FORMULA>
C19H42N

> <MOLECULAR_WEIGHT>
284.5435

> <EXACT_MASS>
284.331725349

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
41.08598414608958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
hexadecyltrimethylazanium

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.686555843861588

> <ALOGPS_LOGS>
-7.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
104.98729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cetyl-trimethyl-ammonium

> <JCHEM_VEBER_RULE>
0

$$$$

NP0002868
     RDKit          3D

 62 61  0  0  0  0  0  0  0  0999 V2000
    7.1309   -0.4462    1.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5526    0.7630    0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2075    0.8951   -0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7792    0.9726   -1.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960   -0.2202   -0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5460   -0.1366   -1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989   -1.4181   -0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4563   -1.5575   -1.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629   -0.4176   -0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735   -0.4198    0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149    0.6903    1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967    0.6254    1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1182   -0.6486    1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6027   -0.7300    1.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069   -0.6404   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3479   -0.7200   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1906    0.3008   -0.0254 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.5688    1.6299   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4117    0.2943   -0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5912    0.1146    1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0255   -0.7760    1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -0.2916    2.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9441   -1.3529    0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1382    1.6549    1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6904    0.8312    0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7683    0.1192   -1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7173    1.8568   -1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3434    1.9283   -0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7027    1.1382   -2.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4556   -1.1326   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540   -0.2507    0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5519   -0.1416   -2.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0614    0.7785   -1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030   -2.2421   -1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0640   -1.5017    0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3723   -1.6104   -2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1194   -2.5326   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3960   -0.4299   -1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    0.5241   -1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468   -0.1984    0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980   -1.3730    1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1610    0.6207    2.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713    1.6539    0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5923    0.7753   -0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9437    1.5045    1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9088   -0.7675    2.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6659   -1.5399    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0667    0.0670    1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0178   -1.6871    1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4421    0.2685   -0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102   -1.5374   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4035   -0.6119   -1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8009   -1.7016   -0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4309    2.3275   -0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1466    1.9438    0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8466    1.7072   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2006   -0.1295   -1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1794   -0.3510   -0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7785    1.3230   -0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6977    0.1230    1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2669   -0.8699    1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2742    0.9633    2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
M  CHG  1  17   1
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 16A                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0     -12.220   0.247   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.886  -0.523   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.553   0.247   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.219  -0.523   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.885   0.247   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.551  -0.523   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.218   0.247   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.884  -0.523   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.550   0.247   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.216  -0.523   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.118   0.247   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.451  -0.523   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.785   0.247   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.119  -0.523   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.453   0.247   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.786  -0.523   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       9.120   0.247   0.000  0.00  0.00           N+1
HETATM   18  C   UNK     0      10.454   1.017   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.890  -1.087   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.350   1.581   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    NP0002868
HETATM    1  C1  UNL     1       7.131  -0.446   1.241  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.553   0.763   0.502  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.207   0.895  -0.922  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.779   0.973  -1.332  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.996  -0.220  -0.948  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.546  -0.137  -1.446  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.899  -1.418  -0.972  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.456  -1.558  -1.360  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.663  -0.418  -0.787  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.773  -0.420   0.698  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.015   0.690   1.355  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.497   0.625   1.062  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.118  -0.649   1.529  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.603  -0.730   1.252  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.907  -0.640  -0.206  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.348  -0.720  -0.570  1.00  0.00           C  
HETATM   17  N1  UNL     1      -6.191   0.301  -0.025  1.00  0.00           N1+
HETATM   18  C17 UNL     1      -5.569   1.630  -0.111  1.00  0.00           C  
HETATM   19  C18 UNL     1      -7.412   0.294  -0.858  1.00  0.00           C  
HETATM   20  C19 UNL     1      -6.591   0.115   1.331  1.00  0.00           C  
HETATM   21  H1  UNL     1       8.025  -0.776   1.880  1.00  0.00           H  
HETATM   22  H2  UNL     1       6.347  -0.292   2.019  1.00  0.00           H  
HETATM   23  H3  UNL     1       6.944  -1.353   0.621  1.00  0.00           H  
HETATM   24  H4  UNL     1       7.138   1.655   1.061  1.00  0.00           H  
HETATM   25  H5  UNL     1       8.690   0.831   0.560  1.00  0.00           H  
HETATM   26  H6  UNL     1       7.768   0.119  -1.527  1.00  0.00           H  
HETATM   27  H7  UNL     1       7.717   1.857  -1.284  1.00  0.00           H  
HETATM   28  H8  UNL     1       5.343   1.928  -0.928  1.00  0.00           H  
HETATM   29  H9  UNL     1       5.703   1.138  -2.458  1.00  0.00           H  
HETATM   30  H10 UNL     1       5.456  -1.133  -1.318  1.00  0.00           H  
HETATM   31  H11 UNL     1       4.954  -0.251   0.182  1.00  0.00           H  
HETATM   32  H12 UNL     1       3.552  -0.142  -2.555  1.00  0.00           H  
HETATM   33  H13 UNL     1       3.061   0.778  -1.105  1.00  0.00           H  
HETATM   34  H14 UNL     1       3.503  -2.242  -1.445  1.00  0.00           H  
HETATM   35  H15 UNL     1       3.064  -1.502   0.115  1.00  0.00           H  
HETATM   36  H16 UNL     1       1.372  -1.610  -2.467  1.00  0.00           H  
HETATM   37  H17 UNL     1       1.119  -2.533  -0.894  1.00  0.00           H  
HETATM   38  H18 UNL     1      -0.396  -0.430  -1.143  1.00  0.00           H  
HETATM   39  H19 UNL     1       1.080   0.524  -1.221  1.00  0.00           H  
HETATM   40  H20 UNL     1       1.847  -0.198   0.974  1.00  0.00           H  
HETATM   41  H21 UNL     1       0.498  -1.373   1.166  1.00  0.00           H  
HETATM   42  H22 UNL     1       0.161   0.621   2.440  1.00  0.00           H  
HETATM   43  H23 UNL     1       0.371   1.654   0.959  1.00  0.00           H  
HETATM   44  H24 UNL     1      -1.592   0.775  -0.030  1.00  0.00           H  
HETATM   45  H25 UNL     1      -1.944   1.505   1.581  1.00  0.00           H  
HETATM   46  H26 UNL     1      -1.909  -0.767   2.617  1.00  0.00           H  
HETATM   47  H27 UNL     1      -1.666  -1.540   1.034  1.00  0.00           H  
HETATM   48  H28 UNL     1      -4.067   0.067   1.860  1.00  0.00           H  
HETATM   49  H29 UNL     1      -4.018  -1.687   1.686  1.00  0.00           H  
HETATM   50  H30 UNL     1      -3.442   0.268  -0.632  1.00  0.00           H  
HETATM   51  H31 UNL     1      -3.410  -1.537  -0.682  1.00  0.00           H  
HETATM   52  H32 UNL     1      -5.403  -0.612  -1.692  1.00  0.00           H  
HETATM   53  H33 UNL     1      -5.801  -1.702  -0.310  1.00  0.00           H  
HETATM   54  H34 UNL     1      -6.431   2.327  -0.315  1.00  0.00           H  
HETATM   55  H35 UNL     1      -5.147   1.944   0.856  1.00  0.00           H  
HETATM   56  H36 UNL     1      -4.847   1.707  -0.924  1.00  0.00           H  
HETATM   57  H37 UNL     1      -7.201  -0.130  -1.861  1.00  0.00           H  
HETATM   58  H38 UNL     1      -8.179  -0.351  -0.385  1.00  0.00           H  
HETATM   59  H39 UNL     1      -7.779   1.323  -0.993  1.00  0.00           H  
HETATM   60  H40 UNL     1      -7.698   0.123   1.394  1.00  0.00           H  
HETATM   61  H41 UNL     1      -6.267  -0.870   1.730  1.00  0.00           H  
HETATM   62  H42 UNL     1      -6.274   0.963   2.002  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9   36   37
CONECT    9   10   38   39
CONECT   10   11   40   41
CONECT   11   12   42   43
CONECT   12   13   44   45
CONECT   13   14   46   47
CONECT   14   15   48   49
CONECT   15   16   50   51
CONECT   16   17   52   53
CONECT   17   18   19   20
CONECT   18   54   55   56
CONECT   19   57   58   59
CONECT   20   60   61   62
END

NP0002868
     RDKit          3D

62 61  0  0  0  0  0  0  0  0999 V2000
    7.1309   -0.4462    1.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5526    0.7630    0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2075    0.8951   -0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7792    0.9726   -1.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960   -0.2202   -0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5460   -0.1366   -1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989   -1.4181   -0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4563   -1.5575   -1.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629   -0.4176   -0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735   -0.4198    0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149    0.6903    1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967    0.6254    1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1182   -0.6486    1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6027   -0.7300    1.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069   -0.6404   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3479   -0.7200   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1906    0.3008   -0.0254 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.5688    1.6299   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4117    0.2943   -0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5912    0.1146    1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0255   -0.7760    1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -0.2916    2.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9441   -1.3529    0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1382    1.6549    1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6904    0.8312    0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7683    0.1192   -1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7173    1.8568   -1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3434    1.9283   -0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7027    1.1382   -2.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4556   -1.1326   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540   -0.2507    0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5519   -0.1416   -2.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0614    0.7785   -1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030   -2.2421   -1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0640   -1.5017    0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3723   -1.6104   -2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1194   -2.5326   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3960   -0.4299   -1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    0.5241   -1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468   -0.1984    0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980   -1.3730    1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1610    0.6207    2.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713    1.6539    0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5923    0.7753   -0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9437    1.5045    1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9088   -0.7675    2.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6659   -1.5399    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0667    0.0670    1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0178   -1.6871    1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4421    0.2685   -0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102   -1.5374   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4035   -0.6119   -1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8009   -1.7016   -0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4309    2.3275   -0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1466    1.9438    0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8466    1.7072   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2006   -0.1295   -1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1794   -0.3510   -0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7785    1.3230   -0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6977    0.1230    1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2669   -0.8699    1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2742    0.9633    2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
M  CHG  1  17   1
M  END

View in JSmol

Synonyms

Value	Source
Cetrimonium	ChEBI
Cetyltrimethylammonium	ChEBI
Cetyltrimethylammonium cation	ChEBI
Hexadecyltrimethylammonium	ChEBI
Hexadecyltrimethylammonium ion	ChEBI
N,N,N-Trimethyl-1-hexadecanaminium	ChEBI
Trimethylhexadecylammonium	ChEBI
Trimethylhexadecylammonium ion	ChEBI
1-Hexadecyltrimethylammonium chloride	MeSH
Cetavlon	MeSH
Cetrimonium bromide	MeSH
Cetrimonium methyl sulfate	MeSH
Cetyltrimethylammonium bromide	MeSH
CTAB	MeSH
HTAB CPD	MeSH
Cetrimonium iodide	MeSH
Hexadecyl trimethyl ammonium bromide	MeSH
Hexadecyltrimethylammonium bromide	MeSH
Hexadecyltrimethylammonium octylsulfonate	MeSH
Cetrimide	MeSH
Cetriminium	MeSH
Cetrimonium chloride	MeSH
Hexadecyl(trimethyl)azanium	MeSH
CTAOH	MeSH
Cetrimonium hydroxide	MeSH
Cetrimonium monosulfate	MeSH
Cetyltrimethylammonium chloride	MeSH
CETYL-trimethyl-ammonium	ChEBI
Cetrimonium methosulfate	MeSH
Octylsulfonate, hexadecyltrimethylammonium	MeSH

Chemical Formula

C₁₉H₄₂N

Average Mass

284.5435 Da

Monoisotopic Mass

284.33173 Da

IUPAC Name

hexadecyltrimethylazanium

Traditional Name

cetyl-trimethyl-ammonium

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC[N+](C)(C)C

InChI Identifier

InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1

InChI Key

RLGQACBPNDBWTB-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Quaternary ammonium salts

Direct Parent

Tetraalkylammonium salts

Alternative Parents

Substituents

Tetraalkylammonium salt
Organopnictogen compound
Hydrocarbon derivative
Organic salt
Amine
Organic cation
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

quaternary ammonium ion (CHEBI:39561 )
a cation (CPD-13595 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.48	ALOGPS
logP	2.69	ChemAxon
logS	-7.8	ALOGPS
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	104.99 m³·mol⁻¹	ChemAxon
Polarizability	41.09 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

DB01718

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2580

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

39561

Good Scents ID

Not Available

References

General References

Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]
Puri BK, Atamjyot, Lal K, Bansal H: Differential pulse polarographic determination of uranium(VI) in complex materials after adsorption of its trifluoroethylxanthate cetyltrimethylammonium ion-associated complex on naphthalene adsorbent. Anal Sci. 2002 Apr;18(4):427-32. doi: 10.2116/analsci.18.427. [PubMed:11999517 ]
Jiang XL, Lim LW, Takeuchi T: Determination of trace inorganic anions in seawater samples by ion chromatography using silica columns modified with cetyltrimethylammonium ion. Anal Bioanal Chem. 2009 Jan;393(1):387-91. doi: 10.1007/s00216-008-2351-y. Epub 2008 Sep 2. [PubMed:18762921 ]
Fang Q, Chen B, Zhuang S: Triplex blue-shifting hydrogen bonds of ClO4(-)...H-C in the nanointerlayer of montmorillonite complexed with cetyltrimethylammonium cation from hydrophilic to hydrophobic properties. Environ Sci Technol. 2013 Oct 1;47(19):11013-22. doi: 10.1021/es402490k. Epub 2013 Sep 10. [PubMed:24020648 ]
Khym JX, Uziel M: The use of the cetyltrimethylammonium cation in terminal sequence analyses of ribonucleic acids. Biochemistry. 1968 Jan;7(1):422-6. doi: 10.1021/bi00841a054. [PubMed:5758558 ]

Showing NP-Card for Cetyl-trimethyl-ammonium (NP0002868)

MOL for NP0002868 (Cetyl-trimethyl-ammonium)

3D MOL for NP0002868 (Cetyl-trimethyl-ammonium)

3D SDF for NP0002868 (Cetyl-trimethyl-ammonium)

3D-SDF for NP0002868 (Cetyl-trimethyl-ammonium)

PDB for NP0002868 (Cetyl-trimethyl-ammonium)

3D PDB for NP0002868 (Cetyl-trimethyl-ammonium)

SMILES for NP0002868 (Cetyl-trimethyl-ammonium)

INCHI for NP0002868 (Cetyl-trimethyl-ammonium)

Structure for NP0002868 (Cetyl-trimethyl-ammonium)

3D Structure for NP0002868 (Cetyl-trimethyl-ammonium)