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

• ChemBase编号: 132526
• 分子式: C28H56NO8P
• 平均质量: 565.719901
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (2-{[(2R)-2,3-bis(decanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
• IUPAC传统名: didecanoylphosphatidylcholine
• 别名: (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

登记号

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

理论计算性质

• Acid pKa: 1.8550572
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.8024764
• LogD (pH = 7.4): 4.8025723
• Log P: 2.7789724
• 摩尔折射率: 160.6531 cm^3
• 极化性: 60.336746 Å^3
• 极化表面积: 111.19 Å^2
• 可自由旋转的化学键: 28
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥99% (TLC)