(2-{[(2R)-2,3-bis[(2H27)tetradecanoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

• ChemBase ID: 136091
• Molecular Formular: C36H72NO8P
• Molecular Mass: 677.932541
• Monoisotopic Mass: 677.4995549
• SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCC(=O)OC[C@@H](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/t34-/m1/s1
• InChIKey: CITHEXJVPOWHKC-UUWRZZSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[(2R)-2,3-bis[(^2H₂₇)tetradecanoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium
• IUPAC Traditional name: (2-{[(2R)-2,3-bis[(^2H₂₇)tetradecanoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium
• Synonyms: 1,2-Ditetradecanoyl-d54-sn-glycero-3-phosphocholine; 3-sn-Phosphatidylcholine,1,2-dimyristoyl-d54; 1,2-Dimyristoyl-d54-sn-glycero-3-phosphocholine; 1,2-二(十四酰基)-d54-sn-甘油-3-磷酸胆碱; 1,2-二肉豆蔻酰基-d54-3-sn-磷脂酰胆碱; 1,2-二肉豆蔻酰-d54-sn-甘油-3-磷酸胆碱

Database IDs

• MDL Number: MFCD00151586
• PubChem SID: 162230362
• PubChem CID: 46891699

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+54

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 731.18 by atom % calculation
• Empirical Formula (Hill Notation): C36D54H18NO8P

DETAILS

Sigma Aldrich - 711047

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.