[2-({2,3-bis[(9E)-octadec-9-enoyloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

• ChemBase ID: 131676
• Molecular Formular: C44H84NO8P
• Molecular Mass: 786.113421
• Monoisotopic Mass: 785.59345528
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/CCCCCCCC
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C/CCCCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/b22-20+,23-21+
• InChIKey: SNKAWJBJQDLSFF-DQPVQCHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-({2,3-bis[(9E)-octadec-9-enoyloxy]propyl phosphonato}oxy)ethyl]trimethylazanium
• IUPAC Traditional name: [2-({2,3-bis[(9E)-octadec-9-enoyloxy]propyl phosphonato}oxy)ethyl]trimethylazanium
• Synonyms: L-α-Phosphatidylcholine, dielaidoyl; 1,2-Dielaidoyl-sn-glycero-3-phosphocholine

Database IDs

• CAS Number: 56782-46-8
• MDL Number: MFCD00065534
• PubChem SID: 24899018; 162225953
• PubChem CID: 5364680

CALCULATED PROPERTIES

• Acid pKa: 1.8550572
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 11.191731
• LogD (pH = 7.4): 11.191828
• Log P: 9.168228
• Molar Refractivity: 236.5023 cm^3
• Polarizability: 89.26558 Å^3
• Polar Surface Area: 111.19 Å^2
• Rotatable Bonds: 42
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (GLC, TLC)