Standard Compound Records

Database Entry: cq_15732

2D-Structure

3D-Structure

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Basic Information

Name:TETRAMETHYLAMMONIUM ION
Synonyms:TETRAMETHYLAMMONIUM ION;tetramethylazanium;tetramethylammonium;trimethylaminomethane;artilacer;yodurtan;banikol
Molecular Weight:74.14478
Formula:C4H12N+
CAS:
Isomeric SMILES:C[N+](C)(C)C
Canonical SMILES:C[N+](C)(C)C
InChI:InChI=1/C4H12N/c1-5(2,3)4/h1-4H3/q+1
Experimental Water Solubility:
Predicted Water Solubility:0.09 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-4.07 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:6380
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:|TMA|
MetaCyc ID:|CPD-7679|
UM-BBD ID:
BMRB ID:|tetramethylammonium|

NMR related

MMCD Experimental_NMR: expnmr_00790 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1N17313,14,15,1655N_AN_AN_AN_A
2C113217,1,2,31156.9N_AN_AN_A
3C114217,4,5,62156.9N_AN_AN_A
4C115217,7,8,93156.9N_AN_AN_A
5C116217,10,11,124156.9N_AN_AN_A
6H1113N_AN_A3.3N_AN_AN_A
7H2113N_AN_A3.3N_AN_AN_A
8H3113N_AN_A3.3N_AN_AN_A
9H4114N_AN_A3.3N_AN_AN_A
10H5114N_AN_A3.3N_AN_AN_A
11H6114N_AN_A3.3N_AN_AN_A
12H7115N_AN_A3.3N_AN_AN_A
13H8115N_AN_A3.3N_AN_AN_A
14H9115N_AN_A3.3N_AN_AN_A
15H10116N_AN_A3.3N_AN_AN_A
16H11116N_AN_A3.3N_AN_AN_A
17H12116N_AN_A3.3N_AN_AN_A

Mass Spectra related

C12N14 Mass data:74.0969743904
C13N14 Mass data:78.1103937416
C12N15 Mass data:75.0940092836
C13N15 Mass data:79.1074286348

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:pdb;biocyc
Similar Structure:
Comments: