[3-carboxy-2-(decanoyloxy)propyl]trimethylazanium chloride

• ChemBase ID: 130898
• Molecular Formular: C17H34ClNO4
• Molecular Mass: 351.90916
• Monoisotopic Mass: 351.21763625
• SMILES: CCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-]
• Canonical SMILES: CCCCCCCCCC(=O)OC(C[N+](C)(C)C)CC(=O)O.[Cl-]
• InChI: InChI=1S/C17H33NO4.ClH/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4;/h15H,5-14H2,1-4H3;1H
• InChIKey: KETNUEKCBCWXCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-carboxy-2-(decanoyloxy)propyl]trimethylazanium chloride
• IUPAC Traditional name: [3-carboxy-2-(decanoyloxy)propyl]trimethylazanium chloride
• Synonyms: DL-Decanoylcarnitine chloride

Database IDs

• CAS Number: 18822-87-2
• MDL Number: MFCD00070304
• PubChem SID: 24893749; 162225176
• PubChem CID: 24802062

CALCULATED PROPERTIES

• Acid pKa: 4.216764
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.118435256
• LogD (pH = 7.4): 0.13643186
• Log P: -0.63386416
• Molar Refractivity: 98.6336 cm^3
• Polarizability: 34.79068 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C