(carboxymethyl)trimethylazanium

• ChemBase ID: 4035
• Molecular Formular: C5H12NO2+
• Molecular Mass: 118.15428
• Monoisotopic Mass: 118.08680363
• SMILES: C[N+](C)(C)CC(=O)O
• Canonical SMILES: OC(=O)C[N+](C)(C)C
• InChI: InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1
• InChIKey: KWIUHFFTVRNATP-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: (carboxymethyl)trimethylazanium
• IUPAC Traditional name: trimethyl glycine
• Synonyms: Trimethyl Glycine

Database IDs

• PubChem SID: 46506049; 160967470
• PubChem CID: 248

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.2595637
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.7238586
• LogD (pH = 7.4): -3.723654
• Log P: -4.494184
• Molar Refractivity: 41.9863 cm^3
• Polarizability: 11.954945 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.12
• LOG S: -1.94
• Solubility (Water): 1.75e+00 g/l

DETAILS

DrugBank - DB04455

• Drug Groups: experimental
• Description: A naturally occurring compound that has been of interest for its role in osmoregulation. As a drug, betaine hydrochloride has been used as a source of hydrochloric acid in the treatment of hypochlorhydria. Betaine has also been used in the treatment of liver disorders, for hyperkalemia, for homocystinuria, and for gastrointestinal disturbances. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1341)