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

• ChemBase ID: 131396
• Molecular Formular: C21H42ClNO4
• Molecular Mass: 408.01548
• Monoisotopic Mass: 407.28023651
• SMILES: CCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-]
• Canonical SMILES: CCCCCCCCCCCCCC(=O)OC(C[N+](C)(C)C)CC(=O)O.[Cl-]
• InChI: InChI=1S/C21H41NO4.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4;/h19H,5-18H2,1-4H3;1H
• InChIKey: TWGWHMYOGIGWDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-carboxy-2-(tetradecanoyloxy)propyl]trimethylazanium chloride
• IUPAC Traditional name: [3-carboxy-2-(tetradecanoyloxy)propyl]trimethylazanium chloride
• Synonyms: Myristoyl-DL-carnitine chloride

Database IDs

• CAS Number: 18822-89-4
• MDL Number: MFCD00063479
• PubChem SID: 24896535; 162225674
• PubChem CID: 24802347

CALCULATED PROPERTIES

• Acid pKa: 4.216764
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8967099
• LogD (pH = 7.4): 1.9147065
• Log P: 1.1444105
• Molar Refractivity: 117.0376 cm^3
• Polarizability: 42.14641 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: -20°C