(2-{[3-(hexadecyloxy)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

• ChemBase ID: 133936
• Molecular Formular: C44H84NO7P
• Molecular Mass: 770.114021
• Monoisotopic Mass: 769.59854066
• SMILES: CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCOCC(OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(OCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C44H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,43H,6-13,15,17-19,21,23,26-42H2,1-5H3/b16-14-,22-20-,25-24-
• InChIKey: VYKSGWCIVDQIQR-GBDFTIALSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[3-(hexadecyloxy)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium
• IUPAC Traditional name: (2-{[3-(hexadecyloxy)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium
• Synonyms: L-α-Phosphatidylcholine, β-(cis-8,11,14-eicosatrienoyl)-γ-O-hexadecyl; 1-O-Palmityl-2-(cis-8,11,14-eicosatrienoyl)-sn-glycero-3-phosphocholine

Database IDs

• CAS Number: 155575-01-2
• MDL Number: MFCD00214359
• PubChem SID: 162228213; 24898126
• PubChem CID: 71308740

CALCULATED PROPERTIES

• Acid pKa: 1.8550607
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 11.210606
• LogD (pH = 7.4): 11.210702
• Log P: 9.187101
• Molar Refractivity: 237.8643 cm^3
• Polarizability: 88.953224 Å^3
• Polar Surface Area: 94.12 Å^2
• Rotatable Bonds: 41
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: -20°C

Product Information

• Concentration: ~25 mg/mL in ethanol
• Shipped in: dry ice