(2-{[3-(heptadecanoyloxy)-2-(octadec-9-enoyloxy)propyl phosphonato]oxy}ethyl)bis(2H3)methylmethylazanium

• ChemBase ID: 136342
• Molecular Formular: C43H84NO8P
• Molecular Mass: 774.102721
• Monoisotopic Mass: 773.59345528
• SMILES: C[N+](C)(CCOP(=O)([O-])OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC)C
• Canonical SMILES: CCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C/CCCCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C43H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20,22,41H,6-19,21,23-40H2,1-5H3
• InChIKey: SXNXGNVZTLZDHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[3-(heptadecanoyloxy)-2-(octadec-9-enoyloxy)propyl phosphonato]oxy}ethyl)bis(^2H₃)methylmethylazanium
• IUPAC Traditional name: (2-{[3-(heptadecanoyloxy)-2-(octadec-9-enoyloxy)propyl phosphonato]oxy}ethyl)bis(^2H₃)methylmethylazanium
• Synonyms: 2-Oleoyl-1-palmitoyl-rac-glycero-3-phosphocholine-(trimethyl-d9); 2-油酰基-1-棕榈酰-rac-甘油-3-磷酸胆碱 (三甲基-d9)

Database IDs

• PubChem SID: 162230612
• PubChem CID: 71309747

CALCULATED PROPERTIES

• Acid pKa: 1.8550572
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 11.109084
• LogD (pH = 7.4): 11.10918
• Log P: 9.085581
• Molar Refractivity: 230.7847 cm^3
• Polarizability: 87.66645 Å^3
• Polar Surface Area: 111.19 Å^2
• Rotatable Bonds: 42
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+9

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 768.95 by atom % calculation
• Empirical Formula (Hill Notation): C42D9H73NO8P

DETAILS

Sigma Aldrich - 730041

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.