(3R)-4-[(2H3)methyldimethylazaniumyl]-3-(tetradecanoyloxy)butanoate hydrochloride

• ChemBase ID: 136296
• Molecular Formular: C21H42ClNO4
• Molecular Mass: 408.01548
• Monoisotopic Mass: 407.28023651
• SMILES: C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CCCCCCCCCCCCC.Cl
• Canonical SMILES: CCCCCCCCCCCCCC(=O)O[C@@H](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/t19-;/m1./s1
• InChIKey: TWGWHMYOGIGWDM-FSRHSHDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-4-[(^2H₃)methyldimethylazaniumyl]-3-(tetradecanoyloxy)butanoate hydrochloride
• IUPAC Traditional name: (3R)-4-[(^2H₃)methyldimethylammonio]-3-(tetradecanoyloxy)butanoate hydrochloride
• Synonyms: Tetradecanoyl-L-carnitine-(N-methyl-d3) hydrochloride

Database IDs

• MDL Number: MFCD22419184
• PubChem SID: 162230566
• PubChem CID: 71309712

CALCULATED PROPERTIES

• Acid pKa: 4.216764
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8967099
• LogD (pH = 7.4): 1.9147065
• Log P: 1.1444105
• Molar Refractivity: 127.8747 cm^3
• Polarizability: 42.036015 Å^3
• Polar Surface Area: 66.43 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 24
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 411.00 by atom % calculation
• Empirical Formula (Hill Notation): C21D3H39ClNO4

DETAILS

Sigma Aldrich - 730939

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.