[(2R)-3-carboxy-2-(octadec-9-enoyloxy)propyl]trimethylazanium chloride

• ChemBase ID: 134712
• Molecular Formular: C25H48ClNO4
• Molecular Mass: 462.10592
• Monoisotopic Mass: 461.3271867
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.[Cl-]
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O.[Cl-]
• InChI: InChI=1S/C25H47NO4.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4;/h12-13,23H,5-11,14-22H2,1-4H3;1H/t23-;/m1./s1
• InChIKey: JPDKUMDAMZLOJR-GNAFDRTKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R)-3-carboxy-2-(octadec-9-enoyloxy)propyl]trimethylazanium chloride
• IUPAC Traditional name: [(2R)-3-carboxy-2-(octadec-9-enoyloxy)propyl]trimethylazanium chloride
• Synonyms: Oleoyl-L-carnitine hydrochloride; 油酰基-L-肉毒碱 盐酸盐

Database IDs

• CAS Number: 31062-78-9
• MDL Number: MFCD00274135
• PubChem SID: 162228988
• PubChem CID: 25105265

CALCULATED PROPERTIES

• Acid pKa: 4.216764
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.313063
• LogD (pH = 7.4): 3.3310595
• Log P: 2.5607636
• Molar Refractivity: 136.5582 cm^3
• Polarizability: 49.26989 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-135 °C(lit.)

Safety Information

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

Product Information

• Purity: 99% (CP)
• Empirical Formula (Hill Notation): C25H47NO4 · HCl

DETAILS

Sigma Aldrich - 597562

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.