trimethyl(2-oxoethyl)azanium

• ChemBase ID: 3988
• Molecular Formular: C5H12NO+
• Molecular Mass: 102.15488
• Monoisotopic Mass: 102.09188901
• SMILES: C[N+](C)(C)CC=O
• Canonical SMILES: O=CC[N+](C)(C)C
• InChI: InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1
• InChIKey: SXKNCCSPZDCRFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl(2-oxoethyl)azanium
• IUPAC Traditional name: BTL; betaine aldehyde
• Synonyms: [Formylmethyl]Trimethyl-Ammonium, N,N,N-Trimethylammonium Acetaldehyde; Betaine aldehyde; Glycine betaine aldehyde

Database IDs

• CAS Number: 7418-61-3
• PubChem SID: 160967423; 46508227
• PubChem CID: 249
• Chemspider ID: 244
• Wikipedia Title: Glycine_betaine_aldehyde

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -4.6528
• LogD (pH = 7.4): -4.6528
• Log P: -4.6528
• Molar Refractivity: 41.0609 cm^3
• Polarizability: 11.475996 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.69
• LOG S: -2.17
• Solubility (Water): 9.32e-01 g/l

DETAILS

DrugBank - DB04401

Drug information: experimental