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

• ChemBase ID: 132020
• Molecular Formular: C19H38ClNO4
• Molecular Mass: 379.96232
• Monoisotopic Mass: 379.24893638
• SMILES: CCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-]
• Canonical SMILES: CCCCCCCCCCCC(=O)OC(C[N+](C)(C)C)CC(=O)O.[Cl-]
• InChI: InChI=1S/C19H37NO4.ClH/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4;/h17H,5-16H2,1-4H3;1H
• InChIKey: PDBBUDRTWRVCFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 7023-03-2
• MDL Number: MFCD00063478
• PubChem SID: 24896334; 162226297
• PubChem CID: 177509

CALCULATED PROPERTIES

• Acid pKa: 4.216764
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0075725
• LogD (pH = 7.4): 1.0255692
• Log P: 0.2552732
• Molar Refractivity: 107.8356 cm^3
• Polarizability: 38.467186 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter