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Showing NP-Card for Trimethylvinylammonium(1+) (NP0140493)

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Record Information
Version2.0
Created at2022-06-29 21:37:07 UTC
Updated at2022-06-29 21:37:07 UTC
NP-MRD IDNP0140493
Secondary Accession NumbersNone
Natural Product Identification
Common NameTrimethylvinylammonium(1+)
DescriptionN,N,N-Trimethylethenaminium belongs to the class of organic compounds known as quaternary ammonium salts. Quaternary ammonium salts are compounds containing positively charged polyatomic ion of the structure NR4+, R being an alkyl group or an aryl group. Trimethylvinylammonium(1+) is found in Cannabis sativa. N,N,N-Trimethylethenaminium is possibly neutral.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0140493 (Trimethylvinylammonium(1+))


  Mrv0541 03221309032D          

  6  5  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  CHG  1   6   1
M  END
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3D MOL for NP0140493 (Trimethylvinylammonium(1+))

     RDKit          3D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.1884    0.9812    1.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5537    0.2729    1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0698   -0.1174   -0.2143 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.3512   -0.0225   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7289    0.7180   -1.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4411   -1.5019   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474    1.2419    2.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    1.2823    1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5592   -0.0348    1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833   -0.6445   -1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209    1.0317   -0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7643   -0.4331    0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8568    0.2140   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428    1.7079   -1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567    0.9064   -0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496   -1.7626    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3958   -2.1810   -0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994   -1.6583   -1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
  3  5  1  0
  3  6  1  0
  3  2  1  0
  2  1  2  3
  4 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  6 18  1  0
  2  9  1  0
  1  7  1  0
  1  8  1  0
M  CHG  1   3   1
M  END
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3D SDF for NP0140493 (Trimethylvinylammonium(1+))


  Mrv0541 03221309032D          

  6  5  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  CHG  1   6   1
M  END
> <DATABASE_ID>
NP0140493

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H12N/c1-5-6(2,3)4/h5H,1H2,2-4H3/q+1

> <INCHI_KEY>
PPJWCUOWPVSSSW-UHFFFAOYSA-N

> <FORMULA>
C5H12N

> <MOLECULAR_WEIGHT>
86.1555

> <EXACT_MASS>
86.096974389

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
10.898205646400168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethenyltrimethylazanium

> <ALOGPS_LOGP>
-2.86

> <JCHEM_LOGP>
-3.467492750805079

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
39.5939

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethenyltrimethylazanium

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0140493 (Trimethylvinylammonium(1+))

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PDB for NP0140493 (Trimethylvinylammonium(1+))
HEADER    PROTEIN                                 22-MAR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAR-13         0                                  
HETATM    1  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+1
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    6                                                            
CONECT    4    6                                                            
CONECT    5    1    6                                                       
CONECT    6    2    3    4    5                                             
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for NP0140493 (Trimethylvinylammonium(1+))
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SMILES for NP0140493 (Trimethylvinylammonium(1+))
C[N+](C)(C)C=C
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INCHI for NP0140493 (Trimethylvinylammonium(1+))
InChI=1S/C5H12N/c1-5-6(2,3)4/h5H,1H2,2-4H3/q+1
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View in JSmol
SynonymsNot Available
Chemical FormulaC5H12N
Average Mass86.1555 Da
Monoisotopic Mass86.09697 Da
IUPAC Nameethenyltrimethylazanium
Traditional Nameethenyltrimethylazanium
CAS Registry NumberNot Available
SMILES
C[N+](C)(C)C=C
InChI Identifier
InChI=1S/C5H12N/c1-5-6(2,3)4/h5H,1H2,2-4H3/q+1
InChI KeyPPJWCUOWPVSSSW-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 Origin
Species NameSourceReference
Cannabis sativaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as quaternary ammonium salts. Quaternary ammonium salts are compounds containing positively charged polyatomic ion of the structure NR4+, R being an alkyl group or an aryl group.
KingdomOrganic compounds  
Super ClassOrganic nitrogen compounds  
ClassOrganonitrogen compounds  
Sub ClassQuaternary ammonium salts  
Direct ParentQuaternary ammonium salts  
Alternative Parents
Substituents
  • Quaternary ammonium salt
    • 

  • Allylamine
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • Amine
    • 

  • Organic cation
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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-2.9ALOGPS
logP-3.5ChemAxon
logS-3.6ALOGPS
Physiological Charge1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.59 m³·mol⁻¹ChemAxon
Polarizability10.9 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0059961  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10043  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available