(2-{[(2R)-2,3-bis(docos-13-enoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

• ChemBase ID: 154123
• Molecular Formular: C52H100NO8P
• Molecular Mass: 898.326061
• Monoisotopic Mass: 897.7186558
• SMILES: CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C/CCCCCCCC
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC/C=C/CCCCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C52H100NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,50H,6-19,24-49H2,1-5H3/t50-/m1/s1
• InChIKey: SDEURMLKLAEUAY-VCZQVZGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[(2R)-2,3-bis(docos-13-enoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
• IUPAC Traditional name: (2-{[(2R)-2,3-bis(docos-13-enoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
• Synonyms: (7R,22Z)-4-Hydroxy-N,N,N-trimethyl-10-oxo-7-[[(13Z)-1-oxo-13-docosen-1-yl]oxy]-3,5,9-trioxa-4-phosphahentriacont-22-en-1-aminium 4-oxide, inner salt; 1,2-Di(cis-13-docosenoyl)-sn-glycero-3-phosphocholine; DEPC; PC(22:1(13E)/22:1(13E)); PC(22:1/22:1); 1,2-Dierucoyl-sn-glycero-3-phosphocholine

Database IDs

• CAS Number: 51779-95-4
• MDL Number: MFCD00674315
• PubChem SID: 162248262
• PubChem CID: 24779125

CALCULATED PROPERTIES

• Acid pKa: 1.8550572
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 14.748281
• LogD (pH = 7.4): 14.748377
• Log P: 12.724777
• Molar Refractivity: 273.3103 cm^3
• Polarizability: 104.00132 Å^3
• Polar Surface Area: 111.19 Å^2
• Rotatable Bonds: 50
• 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: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C52H100NO8P