[(2S)-3-carboxy-2-(methanesulfonyloxy)propyl]trimethylazanium methanesulfonate

• ChemBase ID: 163825
• Molecular Formular: C9H21NO8S2
• Molecular Mass: 335.39494
• Monoisotopic Mass: 335.07085864
• SMILES: C([C@@H](C[N+](C)(C)C)OS(=O)(=O)C)C(=O)O.S(=O)(=O)([O-])C
• Canonical SMILES: [O-]S(=O)(=O)C.OC(=O)C[C@H](OS(=O)(=O)C)C[N+](C)(C)C
• InChI: InChI=1S/C8H17NO5S.CH4O3S/c1-9(2,3)6-7(5-8(10)11)14-15(4,12)13;1-5(2,3)4/h7H,5-6H2,1-4H3;1H3,(H,2,3,4)/t7-;/m0./s1
• InChIKey: NURDQAJCZPLSCD-FJXQXJEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-3-carboxy-2-(methanesulfonyloxy)propyl]trimethylazanium methanesulfonate
• IUPAC Traditional name: [(2S)-3-carboxy-2-(methanesulfonyloxy)propyl]trimethylazanium mesylate
• Synonyms: (S)-3-Carboxy-N,N,N-trimethyl-2-[(methylsulfonyl)oxy]-1-propanaminium Methanesulfonate; (S)-Carnitine Mesylate, Mesylate Salt

Database IDs

• CAS Number: 161886-60-8
• PubChem SID: 162257960
• PubChem CID: 11035037

CALCULATED PROPERTIES

• Acid pKa: 3.6329799
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.185669
• LogD (pH = 7.4): -4.180871
• Log P: -4.9513416
• Molar Refractivity: 65.4007 cm^3
• Polarizability: 22.480913 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Off-White Semi-Solid

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere