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Showing NP-Card for tetraethylammonium (NP0281237)

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Record Information
Version1.0
Created at2022-09-09 07:27:31 UTC
Updated at2022-09-09 07:27:31 UTC
NP-MRD IDNP0281237
Secondary Accession NumbersNone
Natural Product Identification
Common Nametetraethylammonium
DescriptionTetraethylammonium belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains. Tetraethylammonium is possibly neutral. Tetraethylammonium is a vasodilator because it blocks autonomic ganglia and prevents signals carrying vasoconstrictor impulses from proceeding. Structurally, tetraethylammonium is positively charged due to its central quaternary ammonium. As an experimental agent, tetraethylammonium is used in its salt forms such as tetraethylammonium chloride and tetraethylammonium bromide. The most common use of tetraethylammonium presently is as a pharmacological research agent that blocks selective potassium channels. Studies in animals and humans have reported cases of serious muscle paralysis, which can lead to respiratory distress and death. The only marketed drug containing tetraethylammonium was a combination drug called Fosglutamina B6, but this drug has now been discontinued.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0281237 (tetraethylammonium)


  Mrv0541 07291315502D          

  9  8  0  0  0  0            999 V2000
    0.2652    1.7679    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9796    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493    2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1473    1.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8485    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6735    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3921    0.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618    0.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618    2.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
M  CHG  1   1   1
M  END
Download

3D MOL for NP0281237 (tetraethylammonium)

     RDKit          3D

 29 28  0  0  0  0  0  0  0  0999 V2000
   -1.8070   -1.6757   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594   -1.1119   -0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0546   -0.0745    0.0254 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.9245    0.7978    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833    1.5248   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345    0.7520   -0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9267    0.0269   -1.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8487   -0.6761    1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5089    0.3203    1.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7260   -1.1124   -0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527   -1.8447    0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9526   -2.6973   -0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -1.9611   -0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8281   -0.6678   -1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3259    1.5766    1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5051    0.2759    1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166    2.5581   -0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8074    1.6494    0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8953    1.0204   -1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156    1.1865   -1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    1.6348   -0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535   -1.0345   -1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0441    0.5015   -2.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667    0.1199   -0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1535   -1.2802    1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753   -1.3862    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2461   -0.2593    2.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108    1.0785    1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954    0.7583    2.7014 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
  3  6  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
M  CHG  1   3   1
M  END
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3D SDF for NP0281237 (tetraethylammonium)


  Mrv0541 07291315502D          

  9  8  0  0  0  0            999 V2000
    0.2652    1.7679    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9796    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493    2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1473    1.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8485    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6735    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3921    0.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618    0.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618    2.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
NP0281237

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[N+](CC)(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1

> <INCHI_KEY>
CBXCPBUEXACCNR-UHFFFAOYSA-N

> <FORMULA>
C8H20N

> <MOLECULAR_WEIGHT>
130.2511

> <EXACT_MASS>
130.159574645

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.31584856711335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetraethylazanium

> <ALOGPS_LOGP>
-1.24

> <JCHEM_LOGP>
-2.5449353321384125

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
54.8961

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetraethylammonium

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0281237 (tetraethylammonium)

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PDB for NP0281237 (tetraethylammonium)
HEADER    PROTEIN                                 29-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUL-13         0                                  
HETATM    1  N   UNK     0       0.495   3.300   0.000  0.00  0.00           N+1
HETATM    2  C   UNK     0       1.829   2.530   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.839   4.070   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.275   1.966   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.584   4.389   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.124   4.389   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.599   1.196   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.609   1.196   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.609   5.404   0.000  0.00  0.00           C+0
CONECT    1    2    3    4    5                                             
CONECT    2    1    7                                                       
CONECT    3    1    9                                                       
CONECT    4    1    8                                                       
CONECT    5    1    6                                                       
CONECT    6    5                                                            
CONECT    7    2                                                            
CONECT    8    4                                                            
CONECT    9    3                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0281237 (tetraethylammonium)
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SMILES for NP0281237 (tetraethylammonium)
CC[N+](CC)(CC)CC
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INCHI for NP0281237 (tetraethylammonium)
InChI=1S/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1
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Synonyms
ValueSource
[NEt4](+)ChEBI
NEt4(+)ChEBI
TETRAETHYLAMMONIUM ionChEBI
TetraethylazaniumChEBI
Tetraethylammonium hydroxideMeSH
Bromide, tetraethylammoniumMeSH
Iodide, tetraethylammoniumMeSH
Tetraethylammonium chlorideMeSH
Chloride, tetraethylammoniumMeSH
Hydroxide, tetraethylammoniumMeSH
Ion, tetraethylammoniumMeSH
Tetraethylammonium iodideMeSH
Tetraethylammonium bromideMeSH
Chemical FormulaC8H20N
Average Mass130.2511 Da
Monoisotopic Mass130.15957 Da
IUPAC Nametetraethylazanium
Traditional Nametetraethylammonium
CAS Registry NumberNot Available
SMILES
CC[N+](CC)(CC)CC
InChI Identifier
InChI=1S/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1
InChI KeyCBXCPBUEXACCNR-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains.
KingdomOrganic compounds  
Super ClassOrganic nitrogen compounds  
ClassOrganonitrogen compounds  
Sub ClassQuaternary ammonium salts  
Direct ParentTetraalkylammonium salts  
Alternative Parents
Substituents
  • Tetraalkylammonium salt
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • Amine
    • 

  • Organic cation
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.2ALOGPS
logP-2.5ChemAxon
logS-4.8ALOGPS
Physiological Charge1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity54.9 m³·mol⁻¹ChemAxon
Polarizability17.32 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDB08837  
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC07512  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTetraethylammonium  
METLIN IDNot Available
PubChem Compound5413  
PDB IDNot Available
ChEBI ID44296  
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]