[2-({bis[(2H27)tetradecanoyloxy](2H5)propyl phosphonato}oxy)(2H4)ethyl]tris(2H3)methylazanium

• ChemBase ID: 134902
• Molecular Formular: C36H72NO8P
• Molecular Mass: 677.932541
• Monoisotopic Mass: 677.4995549
• SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3
• InChIKey: CITHEXJVPOWHKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-({bis[(^2H₂₇)tetradecanoyloxy](^2H₅)propyl phosphonato}oxy)(^2H₄)ethyl]tris(^2H₃)methylazanium
• IUPAC Traditional name: [2-({bis[(^2H₂₇)tetradecanoyloxy](^2H₅)propyl phosphonato}oxy)(^2H₄)ethyl]tris(^2H₃)methylazanium
• Synonyms: DL-α-Phosphatidylcholine, dimyristoyl-d72 hydrate; 1,2-Dimyristoyl-rac-glycero-3-phosphocholine-d72 hydrate; DL-α-二(十四酰)磷脂酰胆碱-d72 水合物; 1,2-二(十四酰基)-rac-甘油-3-磷酸胆碱-d72 水合物

Database IDs

• MDL Number: MFCD04118275
• PubChem SID: 162229178
• PubChem CID: 11039962

CALCULATED PROPERTIES

• Acid pKa: 1.8550572
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 8.359026
• LogD (pH = 7.4): 8.359121
• Log P: 6.3355217
• Molar Refractivity: 197.4611 cm^3
• Polarizability: 75.031044 Å^3
• Polar Surface Area: 111.19 Å^2
• Rotatable Bonds: 36
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+72

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 748.93 by atom % calculation
• Empirical Formula (Hill Notation): C36D72NO8P · H2O

DETAILS

Sigma Aldrich - 615447

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.