NP-MRD: Showing NP-Card for Decamethonium (NP0002870)

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Record Information

Version

1.0

Created at

2020-11-23 19:42:27 UTC

Updated at

2021-08-12 19:52:23 UTC

NP-MRD ID

NP0002870

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Decamethonium

Provided By

BMRB

Description

Decamethonium, also known as (DM)BR2, belongs to the class of organic compounds known as decamethonium compounds. These are quaternary ammonium compounds containing a trimethyl-(10-trimethylammoniodecyl)ammonium moiety. Decamethonium is a drug which is used for use as a skeletal muscle relaxant. Decamethonium is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. It was first documented in 1983 (PMID: 6196640). Based on a literature review a small amount of articles have been published on Decamethonium (PMID: 17984079) (PMID: 23398375) (PMID: 7678947).

Structure

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


     RDKit          2D

 56 55  0  0  0  0  0  0  0  0999 V2000
    8.2643   -1.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2   2   1  15   1
M  END

NP0002870
     RDKit          3D

 56 55  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2   2   1  15   1
M  END


     RDKit          2D

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   -6.5570    1.4919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5529   -1.4857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7289    1.6815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7513    1.6857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2420    3.0008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7243   -1.6842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7466   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2336   -2.9992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9186   -1.4904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9227    1.4872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2378   -0.0034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  1
  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
 15 14  1  1
 15 16  1  0
 15 17  1  0
 15 18  1  0
  1 19  1  6
  1 20  1  0
  1 21  1  0
  3 22  1  6
  3 23  1  0
  3 24  1  0
  4 25  1  6
  4 26  1  0
  4 27  1  0
  5 28  1  1
  5 29  1  0
  6 30  1  1
  6 31  1  0
  7 32  1  1
  7 33  1  0
  8 34  1  1
  8 35  1  0
  9 36  1  1
  9 37  1  0
 10 38  1  6
 10 39  1  0
 11 40  1  1
 11 41  1  0
 12 42  1  6
 12 43  1  0
 13 44  1  6
 13 45  1  0
 14 46  1  1
 14 47  1  0
 16 48  1  1
 16 49  1  0
 16 50  1  0
 17 51  1  1
 17 52  1  0
 17 53  1  0
 18 54  1  6
 18 55  1  0
 18 56  1  0
M  CHG  2   2   1  15   1
M  END
> <DATABASE_ID>
NP0002870

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2

> <INCHI_KEY>
MTCUAOILFDZKCO-UHFFFAOYSA-N

> <FORMULA>
C16H38N2

> <MOLECULAR_WEIGHT>
258.4863

> <EXACT_MASS>
258.303499226

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
35.94104787229191

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl[10-(trimethylazaniumyl)decyl]azanium

> <ALOGPS_LOGP>
-2.79

> <JCHEM_LOGP>
-4.87112484494349

> <ALOGPS_LOGS>
-7.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
106.95039999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.04e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decamethonium

> <JCHEM_VEBER_RULE>
0

$$$$

NP0002870
     RDKit          3D

 56 55  0  0  0  0  0  0  0  0999 V2000
    3.5295    2.4534   -0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680    1.2318    0.2508 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.1946    0.7878   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8524    1.5578    1.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497    0.2360   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458   -1.1318    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973   -2.1458    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045   -1.8251    0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788   -2.8422    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4616   -2.9267   -1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247   -1.6198   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057   -1.1139   -1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6194    0.1783   -1.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8653    0.7829   -1.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8530    1.1236    0.2388 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.6032    1.6493    0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2123   -0.0088    1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8917    2.1497    0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4422    3.0644   -0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512    3.0546    0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930    2.2451   -1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2489    0.1900   -1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8028    1.7210   -0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.2801    0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840    2.2973    1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959    2.0833    1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9768    0.6605    2.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6687    0.2190   -1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448    0.5942    0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2360   -1.3951   -0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688   -1.1636    1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916   -2.1161   -1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5910   -3.1527    0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716   -0.8158    0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489   -1.8381    1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828   -2.5382    0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1054   -3.8347    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488   -3.3722   -1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407   -3.6283   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682   -1.8243   -2.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1387   -0.8354   -1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0467   -1.0164    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9943   -1.8942   -1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8277   -0.0496   -2.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537    0.8565   -1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1365    1.6994   -1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7193    0.0736   -1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129    0.9268    1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9400    2.0408   -0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8307    2.5328    1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4080   -0.8794    0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3997   -0.2232    1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1297    0.2038    1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9903    2.7820   -0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5991    2.8257    1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8497    1.6900    0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  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
 15 17  1  0
 15 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
M  CHG  2   2   1  15   1
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1245                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0       4.413  -0.385   0.000  0.00  0.00           N+1
HETATM    2  N   UNK     0      19.083   0.385   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0       5.747   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.749  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.081  -0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.416   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.414   0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.082  -0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.748  -0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.748   0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.081   0.385   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.415  -0.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.183  -1.718   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.643   0.949   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.080  -1.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.313   1.718   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.853  -0.949   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.416   1.155   0.000  0.00  0.00           C+0
CONECT    1    3   13   14   15                                             
CONECT    2    4   16   17   18                                             
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   12                                                       
CONECT   12   10   11                                                       
CONECT   13    1                                                            
CONECT   14    1                                                            
CONECT   15    1                                                            
CONECT   16    2                                                            
CONECT   17    2                                                            
CONECT   18    2                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    NP0002870
HETATM    1  C1  UNL     1       3.530   2.453  -0.462  1.00  0.00           C  
HETATM    2  N1  UNL     1       3.868   1.232   0.251  1.00  0.00           N1+
HETATM    3  C2  UNL     1       5.195   0.788  -0.084  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.852   1.558   1.665  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.850   0.236  -0.063  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.246  -1.132   0.376  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.197  -2.146   0.027  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.905  -1.825   0.687  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.179  -2.842   0.372  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.462  -2.927  -1.099  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.925  -1.620  -1.697  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.206  -1.114  -1.062  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.619   0.178  -1.696  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.865   0.783  -1.160  1.00  0.00           C  
HETATM   15  N2  UNL     1      -3.853   1.124   0.239  1.00  0.00           N1+
HETATM   16  C14 UNL     1      -2.603   1.649   0.699  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.212  -0.009   1.065  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.892   2.150   0.447  1.00  0.00           C  
HETATM   19  H1  UNL     1       4.442   3.064  -0.619  1.00  0.00           H  
HETATM   20  H2  UNL     1       2.851   3.055   0.189  1.00  0.00           H  
HETATM   21  H3  UNL     1       2.993   2.245  -1.406  1.00  0.00           H  
HETATM   22  H4  UNL     1       5.249   0.190  -1.007  1.00  0.00           H  
HETATM   23  H5  UNL     1       5.803   1.721  -0.267  1.00  0.00           H  
HETATM   24  H6  UNL     1       5.672   0.280   0.760  1.00  0.00           H  
HETATM   25  H7  UNL     1       4.684   2.297   1.815  1.00  0.00           H  
HETATM   26  H8  UNL     1       2.896   2.083   1.898  1.00  0.00           H  
HETATM   27  H9  UNL     1       3.977   0.660   2.278  1.00  0.00           H  
HETATM   28  H10 UNL     1       2.669   0.219  -1.156  1.00  0.00           H  
HETATM   29  H11 UNL     1       1.945   0.594   0.513  1.00  0.00           H  
HETATM   30  H12 UNL     1       4.236  -1.395  -0.099  1.00  0.00           H  
HETATM   31  H13 UNL     1       3.469  -1.164   1.480  1.00  0.00           H  
HETATM   32  H14 UNL     1       2.092  -2.116  -1.099  1.00  0.00           H  
HETATM   33  H15 UNL     1       2.591  -3.153   0.289  1.00  0.00           H  
HETATM   34  H16 UNL     1       0.572  -0.816   0.362  1.00  0.00           H  
HETATM   35  H17 UNL     1       1.049  -1.838   1.786  1.00  0.00           H  
HETATM   36  H18 UNL     1      -1.083  -2.538   0.930  1.00  0.00           H  
HETATM   37  H19 UNL     1       0.105  -3.835   0.778  1.00  0.00           H  
HETATM   38  H20 UNL     1       0.349  -3.372  -1.680  1.00  0.00           H  
HETATM   39  H21 UNL     1      -1.341  -3.628  -1.218  1.00  0.00           H  
HETATM   40  H22 UNL     1      -1.168  -1.824  -2.762  1.00  0.00           H  
HETATM   41  H23 UNL     1      -0.139  -0.835  -1.635  1.00  0.00           H  
HETATM   42  H24 UNL     1      -2.047  -1.016   0.013  1.00  0.00           H  
HETATM   43  H25 UNL     1      -2.994  -1.894  -1.234  1.00  0.00           H  
HETATM   44  H26 UNL     1      -2.828  -0.050  -2.785  1.00  0.00           H  
HETATM   45  H27 UNL     1      -1.754   0.856  -1.718  1.00  0.00           H  
HETATM   46  H28 UNL     1      -4.137   1.699  -1.718  1.00  0.00           H  
HETATM   47  H29 UNL     1      -4.719   0.074  -1.303  1.00  0.00           H  
HETATM   48  H30 UNL     1      -2.113   0.927   1.391  1.00  0.00           H  
HETATM   49  H31 UNL     1      -1.940   2.041  -0.079  1.00  0.00           H  
HETATM   50  H32 UNL     1      -2.831   2.533   1.365  1.00  0.00           H  
HETATM   51  H33 UNL     1      -4.408  -0.879   0.405  1.00  0.00           H  
HETATM   52  H34 UNL     1      -3.400  -0.223   1.817  1.00  0.00           H  
HETATM   53  H35 UNL     1      -5.130   0.204   1.640  1.00  0.00           H  
HETATM   54  H36 UNL     1      -4.990   2.782  -0.458  1.00  0.00           H  
HETATM   55  H37 UNL     1      -4.599   2.826   1.278  1.00  0.00           H  
HETATM   56  H38 UNL     1      -5.850   1.690   0.717  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    4    5
CONECT    3   22   23   24
CONECT    4   25   26   27
CONECT    5    6   28   29
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8    9   34   35
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12   40   41
CONECT   12   13   42   43
CONECT   13   14   44   45
CONECT   14   15   46   47
CONECT   15   16   17   18
CONECT   16   48   49   50
CONECT   17   51   52   53
CONECT   18   54   55   56
END

NP0002870
     RDKit          3D

56 55  0  0  0  0  0  0  0  0999 V2000
    3.5295    2.4534   -0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680    1.2318    0.2508 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.1946    0.7878   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8524    1.5578    1.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497    0.2360   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458   -1.1318    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973   -2.1458    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045   -1.8251    0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788   -2.8422    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4616   -2.9267   -1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247   -1.6198   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057   -1.1139   -1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6194    0.1783   -1.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8653    0.7829   -1.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8530    1.1236    0.2388 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.6032    1.6493    0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2123   -0.0088    1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8917    2.1497    0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4422    3.0644   -0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512    3.0546    0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930    2.2451   -1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2489    0.1900   -1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8028    1.7210   -0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.2801    0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840    2.2973    1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959    2.0833    1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9768    0.6605    2.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6687    0.2190   -1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448    0.5942    0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2360   -1.3951   -0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688   -1.1636    1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916   -2.1161   -1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5910   -3.1527    0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716   -0.8158    0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489   -1.8381    1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828   -2.5382    0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1054   -3.8347    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488   -3.3722   -1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407   -3.6283   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682   -1.8243   -2.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1387   -0.8354   -1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0467   -1.0164    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9943   -1.8942   -1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8277   -0.0496   -2.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537    0.8565   -1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1365    1.6994   -1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7193    0.0736   -1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129    0.9268    1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9400    2.0408   -0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8307    2.5328    1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4080   -0.8794    0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3997   -0.2232    1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1297    0.2038    1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9903    2.7820   -0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5991    2.8257    1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8497    1.6900    0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  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
 15 17  1  0
 15 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
M  CHG  2   2   1  15   1
M  END

View in JSmol

Synonyms

Value	Source
DECAMETHONIUM ion	ChEBI
Decamethylenebis(trimethylammonium)	ChEBI
N,N,N,N',n',n'-hexamethyl-1,10-decanediaminium	ChEBI
Decamethonum	HMDB
(DM)BR2	HMDB
Decamethonium bromide	HMDB
Decamethonium dipricrate	HMDB
Decamethonium dihydroxide	HMDB
Decamethonium diiodide	HMDB
Decamethonium dibromide	HMDB
Decamethonium iodide	HMDB
Decamethylenebis(trimethylammonium)bromide	HMDB
Decamethonium dichloride	HMDB

Chemical Formula

C₁₆H₃₈N₂

Average Mass

258.4863 Da

Monoisotopic Mass

258.30350 Da

IUPAC Name

trimethyl[10-(trimethylazaniumyl)decyl]azanium

Traditional Name

decamethonium

CAS Registry Number

Not Available

SMILES

C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C

InChI Identifier

InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2

InChI Key

MTCUAOILFDZKCO-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

Belongs to the class of organic compounds known as decamethonium compounds. These are quaternary ammonium compounds containing a trimethyl-(10-trimethylammoniodecyl)ammonium moiety.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Quaternary ammonium salts

Direct Parent

Decamethonium compounds

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	-2.8	ALOGPS
logP	-4.9	ChemAxon
logS	-7.7	ALOGPS
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	106.95 m³·mol⁻¹	ChemAxon
Polarizability	35.94 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0015375

DrugBank ID

DB01245

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2862

KEGG Compound ID

C11733

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Decamethonium

METLIN ID

Not Available

PubChem Compound

2968

PDB ID

Not Available

ChEBI ID

41934

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 ]
Brown TC: Aspects of depolarizing neuromuscular blockers: decamethonium and suxamethonium. Paediatr Anaesth. 2013 Sep;23(9):868-70. doi: 10.1111/pan.12122. Epub 2013 Feb 11. [PubMed:23398375 ]
Baldo BA, Fisher MM: Substituted ammonium ions as allergenic determinants in drug allergy. Nature. 1983 Nov 17-23;306(5940):262-4. doi: 10.1038/306262a0. [PubMed:6196640 ]
Liu Y, Dilger JP: Decamethonium is a partial agonist at the nicotinic acetylcholine receptor. Synapse. 1993 Jan;13(1):57-62. doi: 10.1002/syn.890130108. [PubMed:7678947 ]

Showing NP-Card for Decamethonium (NP0002870)

MOL for NP0002870 (Decamethonium)

3D MOL for NP0002870 (Decamethonium)

3D SDF for NP0002870 (Decamethonium)

3D-SDF for NP0002870 (Decamethonium)

PDB for NP0002870 (Decamethonium)

3D PDB for NP0002870 (Decamethonium)

SMILES for NP0002870 (Decamethonium)

INCHI for NP0002870 (Decamethonium)

Structure for NP0002870 (Decamethonium)

3D Structure for NP0002870 (Decamethonium)