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Showing NP-Card for Tetramethylammonium (NP0002917)

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Record Information
Version1.0
Created at2020-11-23 19:43:34 UTC
Updated at2021-08-19 23:59:32 UTC
NP-MRD IDNP0002917
Secondary Accession NumbersNone
Natural Product Identification
Common NameTetramethylammonium
Provided ByBMRBBMRB logo
DescriptionTetramethylammonium is also known as trimethylaminomethane. It was first documented in 1999 (PMID: 10421447). Based on a literature review very few articles have been published on Tetramethylammonium (PMID: 17984079) (PMID: 10788331).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0002917 (Tetramethylammonium)


     RDKit          2D

 17 16  0  0  0  0  0  0  0  0999 V2000
    1.0037    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0569   -0.0000    0.0000 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.1176   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1176    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0037   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858    0.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4584    1.7586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644    2.1213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723   -1.7586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156   -0.5154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1783   -2.1213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156    0.5154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    1.7586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1783    2.1213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4584   -1.7586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858   -0.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644   -2.1213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  2  5  1  0
  1  6  1  6
  1  7  1  0
  1  8  1  0
  3  9  1  1
  3 10  1  0
  3 11  1  0
  4 12  1  6
  4 13  1  0
  4 14  1  0
  5 15  1  1
  5 16  1  0
  5 17  1  0
M  CHG  1   2   1
M  END
Download

3D MOL for NP0002917 (Tetramethylammonium)

NP0002917
     RDKit          3D

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.8947    0.1267   -1.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033   -0.0125    0.0180 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.7661   -1.2252   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303    1.0855   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173    0.0099    1.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698   -0.7585   -1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580    0.2493   -0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772    1.0528   -1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7053   -1.0490   -0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605   -2.0705   -0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125   -1.4979    0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7999    0.7577   -0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5261    1.9833   -0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121    1.3662    0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257    0.9972    1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6220   -0.7385    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451   -0.2765    2.1272 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
  1  6  1  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
M  CHG  1   2   1
M  END
Download

3D SDF for NP0002917 (Tetramethylammonium)


     RDKit          2D

 17 16  0  0  0  0  0  0  0  0999 V2000
    1.0037    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0569   -0.0000    0.0000 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.1176   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1176    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0037   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858    0.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4584    1.7586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644    2.1213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723   -1.7586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156   -0.5154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1783   -2.1213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156    0.5154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    1.7586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1783    2.1213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4584   -1.7586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858   -0.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644   -2.1213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  2  5  1  0
  1  6  1  6
  1  7  1  0
  1  8  1  0
  3  9  1  1
  3 10  1  0
  3 11  1  0
  4 12  1  6
  4 13  1  0
  4 14  1  0
  5 15  1  1
  5 16  1  0
  5 17  1  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
NP0002917

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H12N/c1-5(2,3)4/h1-4H3/q+1

> <INCHI_KEY>
QEMXHQIAXOOASZ-UHFFFAOYSA-N

> <FORMULA>
C4H12N

> <MOLECULAR_WEIGHT>
74.1448

> <EXACT_MASS>
74.096974389

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
9.747788784530313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetramethylazanium

> <ALOGPS_LOGP>
-4.07

> <JCHEM_LOGP>
-3.9721671508050793

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
35.9017

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetramethylammonium

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0002917 (Tetramethylammonium)

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PDB for NP0002917 (Tetramethylammonium)
HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.540   0.000   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0       1.540   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END

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3D PDB for NP0002917 (Tetramethylammonium)
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SMILES for NP0002917 (Tetramethylammonium)
C[N+](C)(C)C
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INCHI for NP0002917 (Tetramethylammonium)
InChI=1S/C4H12N/c1-5(2,3)4/h1-4H3/q+1
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View in JSmol
Synonyms
ValueSource
(CH3)4N(+)ChEBI
[NMe4](+)ChEBI
TETRAMETHYLAMMONIUM ionChEBI
TetramethylazaniumChEBI
TrimethylaminomethaneChEBI
Tetramethylammonium hydrogen dichlorideMeSH
Tetramethylammonium hydroxideMeSH
Tetraamethylammonium acetateMeSH
Tetramethylammonium iodideMeSH
Tetramethylammonium nitrateMeSH
Tetramethylammonium bromideMeSH
Tetramethylammonium chlorideMeSH
Tetramethylammonium fluorideMeSH
Tetramethylammonium hydroxide pentahydrateMeSH
Tetramethylammonium perchlorateMeSH
Tetramethylammonium sulfate (2:1)MeSH
Tetramethylammonium tribromideMeSH
Tetramethylammonium triiodideMeSH
Chemical FormulaC4H12N
Average Mass74.1448 Da
Monoisotopic Mass74.09697 Da
IUPAC Nametetramethylazanium
Traditional Nametetramethylammonium
CAS Registry NumberNot Available
SMILES
C[N+](C)(C)C
InChI Identifier
InChI=1S/C4H12N/c1-5(2,3)4/h1-4H3/q+1
InChI KeyQEMXHQIAXOOASZ-UHFFFAOYSA-N
Spectra
Spectrum TypeDescriptionDepositor IDDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, experimental)Wishart Lab2021-06-20View Spectrum
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point343.19 °C. @  760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility5.1e-05 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP9.656 (est)The Good Scents Company Information System
Predicted Properties
PropertyValueSource
logP-4.1ALOGPS
logP-4ChemAxon
logS-2.9ALOGPS
Physiological Charge1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity35.9 m³·mol⁻¹ChemAxon
Polarizability9.75 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDB03095  
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID6140  
KEGG Compound IDC20292  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTetramethylammonium  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID46020  
Good Scents IDrw1580231  
References
General References
  1. 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  ] 
  2. Stojan J, Marcel V, Fournier D: Effect of tetramethylammonium, choline and edrophonium on insect acetylcholinesterase: test of a kinetic model. Chem Biol Interact. 1999 May 14;119-120:137-46. doi: 10.1016/s0009-2797(99)00022-8. [PubMed:10421447  ] 
  3. Van Belle D, De Maria L, Iurcu G, Wodak SJ: Pathways of ligand clearance in acetylcholinesterase by multiple copy sampling. J Mol Biol. 2000 May 12;298(4):705-26. doi: 10.1006/jmbi.2000.3698. [PubMed:10788331  ]