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

• ChemBase ID: 155387
• Molecular Formular: C44H84NO8P
• Molecular Mass: 786.113421
• Monoisotopic Mass: 785.59345528
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/CCCCCCCC
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](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/t42-/m1/s1
• InChIKey: SNKAWJBJQDLSFF-HUESYALOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[(2R)-2,3-bis(octadec-9-enoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
• IUPAC Traditional name: (2-{[(2R)-2,3-bis(octadec-9-enoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
• Synonyms: DOPC; 1,2-Di(cis-9-octadecenoyl)-sn-glycero-3-phosphocholine; 3-sn-Phosphatidylcholine, 1,2-dioleoyl; L-α-Phosphatidylcholine, dioleoyl; L-β,γ-Dioleoyl-α-lecithin; 1,2-Dioleoyl-sn-glycero-3-phosphocholine; 1,2-二(顺式-9-油酰基)-sn-甘油-3-磷酸胆碱; 1,2-二油酰基-3-sn-磷脂酰胆碱; L-β,γ-二油酰基-α-卵磷脂; 二油酰基-L-α-磷脂酰胆碱; 1,2-二油酰基-sn-甘油-3-磷酸胆碱

Database IDs

• CAS Number: 4235-95-4
• EC Number: 224-193-8
• MDL Number: MFCD00135191
• Beilstein Number: 3898070
• PubChem SID: 162249525; 24898758
• PubChem CID: 10747839

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

Physical Property

• Apperance: lyophilized powder

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

• Empirical Formula (Hill Notation): C44H84NO8P

DETAILS

Sigma Aldrich - P6354

Packaging
Packaged under Argon