Basic information
- Standard SMILES
C[N+](C)(C)CC=O- InChIKey
SXKNCCSPZDCRFD-UHFFFAOYSA-N- Molecular formula
- C5H12NO+
- Average molar mass
- 102.15 g/mol
- Monoisotopic mass
- 102.09188901
Names & identifiers
- Preferred name
- Betaine Aldehyde
- IUPAC
- trimethyl(2-oxoethyl)azanium
- English name
- trimethyl-(2-oxoethyl)ammonium
- Molecular formula
- C5H12NO+
- Molecular weight
- 102.16
Names & synonyms
betaine aldehydeglycine betaine aldehydetrimethyl(2-oxoethyl)azanium7418-61-3DEI7V5X7RBEthanaminium, N,N,N-trimethyl-2-oxo-CHEBI:15710DTXSID20225152RefChem:567994DTXCID20147643Trimethyl(formylmethyl)ammonium(Formylmethyl)trimethylammonium
Show more names
trimethyl-(2-oxoethyl)ammonium
N,N,N-trimethyl-2-oxoethanaminiumBetaine aldehyde, chloride saltBTLbetaine-aldehydeUNII-DEI7V5X7RBLopac-B-3650bmse000070Lopac0_000182
Database identifiers
- CAS
7418-61-3- PubChem CID
- 249
- DTXSID
DTXSID20225152- ChEMBL
CHEMBL1231491- ChEBI
CHEBI:15710- UNII
- DEI7V5X7RB
- Nikkaji
- J413.989E
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 1
- Complexity
- 63
Experimental & physicochemical properties
Physical DescriptionSolid
Collision Cross Section117.2 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
Physicochemical properties
- FDA UNII
- 7 V5X7RB · DEI7V5X7RB
Chemistry & industry
Pharmacology
Tissue LocationsEpidermis；Kidney；Neuron；Placenta
Cellular LocationsCytoplasm；Mitochondria
Metabolite PathwaysGlycine, serine and threonine metabolism；Sarcosine Oncometabolite Pathway
Suppliers1 total
BOC Sciences[email protected]
Additional notes
DefinitionChEBI: A quaternary ammonium ion that is nitrogen substituted by three methyl groups and a 2-oxoethyl group. It is an intermediate in the metabolism of amino acids like glycine, serine and threonine.
Related reactions
3 records
Linked notes
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