Basic information
- CAS
10329-41-6- Standard SMILES
C[N+](C)(C)CCCC(=O)O- InChIKey
JHPNVNIEXXLNTR-UHFFFAOYSA-O- Molecular formula
- C7H16NO2+
- Average molar mass
- 146.21 g/mol
- Monoisotopic mass
- 146.11810375
Overview
4-(trimethylammonio)butanoic acid is a quaternary ammonium ion that is the conjugate acid of 4-(trimethylammonio)butanoate. It has a role as a mouse metabolite, an Escherichia coli metabolite and a human metabolite. It is a conjugate acid of a 4-(trimethylammonio)butanoate.
Names & identifiers
- Preferred name
- 4-Trimethylammoniobutanoate
- IUPAC
- 3-carboxypropyl(trimethyl)azanium
Names & synonyms
4-TRIMETHYLAMMONIOBUTANOATE3-carboxypropyl(trimethyl)azanium4-trimethylazaniumylbutanoateRefChem:107172310329-41-63-carboxy-N,N,N-trimethylpropan-1-aminium1-Propanaminium, 3-carboxy-N,N,N-trimethyl-(3-carboxypropyl)trimethylazanium4-(trimethylammonio)butanoic acid3-carboxypropyl-trimethyl-ammoniumNM24c5w
Show more names
bmse000794bmse000894C01181SCHEMBL172269CHEBI:1941(3-Carboxypropyl)trimethylammoniumDTXSID501043024PD098599
Database identifiers
- CAS
10329-41-6- PubChem CID
- 134
- DTXSID
DTXSID501043024- ChEBI
CHEBI:1941- EC Number
- 600-414-7
- Nikkaji
- J38.536K
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 1
- Complexity
- 115
Experimental & physicochemical properties
Collision Cross Section129.7 Ų [M+H]+
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…