(2-{[3-(hexadecanoyloxy)-2-{[10-(pyren-1-yl)decanoyl]oxy}propyl phosphonato]oxy}ethyl)trimethylazanium

• ChemBase ID: 132776
• Molecular Formular: C50H76NO8P
• Molecular Mass: 850.114101
• Monoisotopic Mass: 849.53085503
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCc1ccc2ccc3cccc4c3c2c1cc4
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCc1ccc2c3c1ccc1c3c(cc2)ccc1)COP(=O)(OCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C50H76NO8P/c1-5-6-7-8-9-10-11-12-13-14-17-20-23-29-47(52)56-39-45(40-58-60(54,55)57-38-37-51(2,3)4)59-48(53)30-24-21-18-15-16-19-22-26-41-31-32-44-34-33-42-27-25-28-43-35-36-46(41)50(44)49(42)43/h25,27-28,31-36,45H,5-24,26,29-30,37-40H2,1-4H3
• InChIKey: ZZLOWUUVDRBGKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[3-(hexadecanoyloxy)-2-{[10-(pyren-1-yl)decanoyl]oxy}propyl phosphonato]oxy}ethyl)trimethylazanium
• IUPAC Traditional name: (2-{[3-(hexadecanoyloxy)-2-{[10-(pyren-1-yl)decanoyl]oxy}propyl phosphonato]oxy}ethyl)trimethylazanium
• Synonyms: L-α-Phosphatidylcholine, β-(pyren-1-yl)decanoyl-γ-palmitoyl; 1-Palmitoyl-2-(pyrene-1-yl)decanoyl-sn-glycero-3-phosphocholine

Database IDs

• CAS Number: 95864-17-8
• MDL Number: MFCD00063542
• PubChem SID: 162227053; 24898865
• PubChem CID: 123748

CALCULATED PROPERTIES

• Acid pKa: 1.8550572
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 11.358942
• LogD (pH = 7.4): 11.359038
• Log P: 9.335439
• Molar Refractivity: 253.6197 cm^3
• Polarizability: 99.961586 Å^3
• Polar Surface Area: 111.19 Å^2
• Rotatable Bonds: 36
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥95%