(3S)-3-(heptadecanoyloxy)-4-(trimethylazaniumyl)butanoate hydrochloride

• ChemBase ID: 134578
• Molecular Formular: C24H48ClNO4
• Molecular Mass: 450.09522
• Monoisotopic Mass: 449.3271867
• SMILES: CCCCCCCCCCCCCCCCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C.Cl
• Canonical SMILES: CCCCCCCCCCCCCCCCC(=O)O[C@H](C[N+](C)(C)C)CC(=O)[O-].Cl
• InChI: InChI=1S/C24H47NO4.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28)29-22(20-23(26)27)21-25(2,3)4;/h22H,5-21H2,1-4H3;1H/t22-;/m0./s1
• InChIKey: SYUSIANKHPXISE-FTBISJDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-(heptadecanoyloxy)-4-(trimethylazaniumyl)butanoate hydrochloride
• IUPAC Traditional name: (3S)-3-(heptadecanoyloxy)-4-(trimethylammonio)butanoate hydrochloride
• Synonyms: Heptadecanoyl-L-carnitine hydrochloride; 十七酰基-L-肉毒碱盐酸盐

Database IDs

• PubChem SID: 162228854
• PubChem CID: 71308822

CALCULATED PROPERTIES

• Acid pKa: 4.216764
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2304158
• LogD (pH = 7.4): 3.2484126
• Log P: 2.4781165
• Molar Refractivity: 141.6777 cm^3
• Polarizability: 47.559345 Å^3
• Polar Surface Area: 66.43 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 158-159 °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)
• Mol. Weight: mol wt 450.10 by atom % calculation
• Empirical Formula (Hill Notation): C24H44NO4 · HCl

DETAILS

Sigma Aldrich - 588105

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.