Basic information
- Standard SMILES
C[N+](C)(C)CC(=O)O- InChIKey
KWIUHFFTVRNATP-UHFFFAOYSA-O- Molecular formula
- C5H12NO2+
- Average molar mass
- 118.15 g/mol
- Monoisotopic mass
- 118.08625504
Overview
N,N,N-trimethylglycinium is a quaternary ammonium ion in which the substituents on nitrogen are methyl (three) and carboxymethyl. It has a role as a fundamental metabolite. It is a conjugate acid of a glycine betaine.
Names & identifiers
- Preferred name
- N,N,N-trimethylglycinium
- IUPAC
- carboxymethyl(trimethyl)azanium
Names & synonyms
N,N,N-trimethylglyciniumcarboxy-N,N,N-trimethylmethanaminiumCHEBI:41139RefChem:161074(carboxymethyl)trimethylazaniumcarboxymethyl(trimethyl)azaniumCystadaneLoramine AMB-136640-00-2AminocoatBetafinGreenstim
Show more names
Betafin BPBetafin BCR.alpha.-Earleine(Carboxymethyl)trimethylammonium hydroxide inner saltNCGC00015150-03NCGC00015150-04BET1-carboxy-n,n,n-trimethyl-methanaminium
Database identifiers
- CAS
6640-00-2、6915-17-9- PubChem CID
- 248
- DTXSID
DTXSID40859190- ChEMBL
CHEMBL95889- ChEBI
CHEBI:41139- Nikkaji
- J221.497K
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 8
- Formal charge
- 1
- Complexity
- 93.1
Experimental & physicochemical properties
Drugs
Pharmaceuticals -> Listed in ZINC15
Pharmaceuticals
Solubility611.0 mg/mL at 19 °C
Melting Point293 - 301 °C
Physical DescriptionSolid
Collision Cross Section
133.3 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID8022666]
130.4 Ų [M+K]+
Chemistry & industry
Pharmacology
Tissue LocationsAdipose Tissue
Cellular LocationsCytoplasm
Metabolite Pathways3-Phosphoglycerate dehydrogenase deficiency
Related reactions
10 records
Linked notes
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