[(2S)-2-(methanesulfonyloxy)-4-(2-methylpropoxy)-4-oxobutyl]trimethylazanium methanesulfonate

• ChemBase ID: 163824
• Molecular Formular: C13H29NO8S2
• Molecular Mass: 391.50126
• Monoisotopic Mass: 391.13345889
• SMILES: O(C(=O)C[C@@H](C[N+](C)(C)C)OS(=O)(=O)C)CC(C)C.S(=O)(=O)([O-])C
• Canonical SMILES: [O-]S(=O)(=O)C.CC(COC(=O)C[C@H](OS(=O)(=O)C)C[N+](C)(C)C)C
• InChI: InChI=1S/C12H26NO5S.CH4O3S/c1-10(2)9-17-12(14)7-11(8-13(3,4)5)18-19(6,15)16;1-5(2,3)4/h10-11H,7-9H2,1-6H3;1H3,(H,2,3,4)/q+1;/p-1/t11-;/m0./s1
• InChIKey: GIYCSBUWEZHZID-MERQFXBCSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-2-(methanesulfonyloxy)-4-(2-methylpropoxy)-4-oxobutyl]trimethylazanium methanesulfonate
• IUPAC Traditional name: [(2S)-2-(methanesulfonyloxy)-4-(2-methylpropoxy)-4-oxobutyl]trimethylazanium mesylate
• Synonyms: (S)-N,N,N-Trimethyl-4-(2-methylpropoxy)-2-[(methylsulfonyl)oxy]-4-oxo-1-butanaminium Methanesulfonate; (S)-Carnitine Mesylate Isobutylester, Mesylate Salt

Database IDs

• CAS Number: 161886-59-5
• PubChem SID: 162257959
• PubChem CID: 11058264

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.5611446
• LogD (pH = 7.4): -3.5611446
• Log P: -3.5611446
• Molar Refractivity: 83.914 cm^3
• Polarizability: 30.00846 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Ethanol; Methanol; Water
• Apperance: White Solid
• Melting Point: 137-140°C dec.

Safety Information

• Storage Condition: -20°C Freezer