[(2R)-3-carboxy-2-hydroxypropyl]trimethylazanium

• ChemBase ID: 2374
• Molecular Formular: C7H16NO3+
• Molecular Mass: 162.20684
• Monoisotopic Mass: 162.11301838
• SMILES: C[N+](C)(C)C[C@H](O)CC(=O)O
• Canonical SMILES: O[C@@H](C[N+](C)(C)C)CC(=O)O
• InChI: InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1
• InChIKey: PHIQHXFUZVPYII-ZCFIWIBFSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R)-3-carboxy-2-hydroxypropyl]trimethylazanium
• IUPAC Traditional name: (R)-carnitinium
• Synonyms: (3-Carboxy-2-(R)-Hydroxy-Propyl)-Trimethyl-Ammonium

Database IDs

• CAS Number: 461-06-3
• PubChem SID: 160965825; 46504891
• PubChem CID: 10918

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1961756
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.134386
• LogD (pH = 7.4): -4.1171994
• Log P: -4.887506
• Molar Refractivity: 52.6482 cm^3
• Polarizability: 16.279417 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.75
• LOG S: -1.48
• Solubility (Water): 6.58e+00 g/l

DETAILS

DrugBank - DB02648

• Drug Groups: experimental
• Description: Constituent of striated muscle and liver. It is used therapeutically to stimulate gastric and pancreatic secretions and in the treatment of hyperlipoproteinemias. [PubChem]
• External Links: RxList