(2-{[3-(hexadecanoyloxy)-2-{[6-(pyren-1-yl)hexanoyl]oxy}propyl phosphonato]oxy}ethyl)trimethylazanium

• ChemBase ID: 130950
• Molecular Formular: C46H68NO8P
• Molecular Mass: 794.007781
• Monoisotopic Mass: 793.46825477
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCc1ccc2ccc3cccc4c3c2c1cc4
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCc1ccc2c3c1ccc1c3c(cc2)ccc1)COP(=O)(OCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C46H68NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-25-43(48)52-35-41(36-54-56(50,51)53-34-33-47(2,3)4)55-44(49)26-20-17-18-22-37-27-28-40-30-29-38-23-21-24-39-31-32-42(37)46(40)45(38)39/h21,23-24,27-32,41H,5-20,22,25-26,33-36H2,1-4H3
• InChIKey: YUSSRHTYLXAJFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[3-(hexadecanoyloxy)-2-{[6-(pyren-1-yl)hexanoyl]oxy}propyl phosphonato]oxy}ethyl)trimethylazanium
• IUPAC Traditional name: (2-{[3-(hexadecanoyloxy)-2-{[6-(pyren-1-yl)hexanoyl]oxy}propyl phosphonato]oxy}ethyl)trimethylazanium
• Synonyms: L-α-Phosphatidylcholine, β-(pyren-1-yl)hexanoyl-γ-palmitoyl; 1-Palmitoyl-2-(pyren-1-yl)hexanoyl-sn-glycero-3-phosphocholine

Database IDs

• CAS Number: 103625-33-8
• MDL Number: MFCD00063540
• PubChem SID: 162225228
• PubChem CID: 44134892

CALCULATED PROPERTIES

• Acid pKa: 1.8550572
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 9.5806675
• LogD (pH = 7.4): 9.580764
• Log P: 7.557164
• Molar Refractivity: 235.2157 cm^3
• Polarizability: 92.58151 Å^3
• Polar Surface Area: 111.19 Å^2
• Rotatable Bonds: 32
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3