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

• ChemBase ID: 132526
• Molecular Formular: C28H56NO8P
• Molecular Mass: 565.719901
• Monoisotopic Mass: 565.37435439
• SMILES: CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC
• Canonical SMILES: CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C28H56NO8P/c1-6-8-10-12-14-16-18-20-27(30)34-24-26(25-36-38(32,33)35-23-22-29(3,4)5)37-28(31)21-19-17-15-13-11-9-7-2/h26H,6-25H2,1-5H3/t26-/m1/s1
• InChIKey: MLKLDGSYMHFAOC-AREMUKBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[(2R)-2,3-bis(decanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
• IUPAC Traditional name: didecanoylphosphatidylcholine
• Synonyms: (7R)-4-Hydroxy-N,N,N-trimethyl-10-oxo-7-[(1-oxodecyl)oxy]-3,5,9-trioxa-4-phosphanonadecan-1-aminium 4-oxide, inner salt; 1,2-Dicaprinoyl-sn-glycero-3-phosphocholine; 3-sn-Phosphatidylcholine, 1,2-didecanoyl; L-α-Phosphatidylcholine, didecanoyl; Didecanoyllecithin; PC(10:0/10:0); 1,2-Didecanoyl-sn-glycero-3-phosphocholine

Database IDs

• CAS Number: 3436-44-0
• MDL Number: MFCD00063538
• Beilstein Number: 3757665
• PubChem SID: 162226803; 24898817
• PubChem CID: 16219892

CALCULATED PROPERTIES

• Acid pKa: 1.8550572
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.8024764
• LogD (pH = 7.4): 4.8025723
• Log P: 2.7789724
• Molar Refractivity: 160.6531 cm^3
• Polarizability: 60.336746 Å^3
• Polar Surface Area: 111.19 Å^2
• Rotatable Bonds: 28
• 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: ≥99% (TLC)