[2,3-bis(hexadecyloxy)propoxy][2-(trimethylamino)ethoxy]phosphinic acid

• ChemBase编号: 155107
• 分子式: C40H85NO6P
• 平均质量: 707.079761
• 单一同位素质量: 706.61145108
• SMILES: CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N](C)(C)C)OCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCOCC(COP(=O)(OCC[N](C)(C)C)O)OCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C40H85NO6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-44-38-40(39-47-48(42,43)46-37-34-41(3,4)5)45-36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3,(H,42,43)
• InChIKey: DACAUPQETXAEBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2,3-bis(hexadecyloxy)propoxy][2-(trimethylamino)ethoxy]phosphinic acid
• IUPAC传统名: 2,3-bis(hexadecyloxy)propoxy(2-(trimethylamino)ethoxy)phosphinic acid
• 别名: (7R)-7-(Hexadecyloxy)-4-hydroxy-N,N,N-trimethyl-3,5,9-trioxa-4-phosphapentacosan-1-aminium 4-oxide, inner salt; 1-Hexadecyl-2-hexadecyl-sn-glycero-3-phosphocholine; 3-sn-Phosphatidylcholine, 1,2-dihexadecyl; L-α-Lecithin dihexadecyl ether; L-α-Phosphatidylcholine, di-O-hexadecyl; L-β,γ-Dihexadecyl-α-lecithin; DCPC; Glycerol-3-sn-phosphorylcholine 1,2-bis(hexadecyl ether); PC(O-16:0/O-16:0); 1,2-Di-O-hexadecyl-sn-glycero-3-phosphocholine

登记号

• CAS号: 36314-47-3
• EC号: 252-968-0
• MDL号: MFCD00066564
• Beilstein号: 4168071
• PubChem SID: 162249245; 24898214
• PubChem CID: 118295

理论计算性质

• Acid pKa: 1.890972
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.2530766
• LogD (pH = 7.4): 5.2342453
• Log P: 7.4978
• 摩尔折射率: 217.4776 cm^3
• 极化性: 82.34644 Å^3
• 极化表面积: 74.22 Å^2
• 可自由旋转的化学键: 40
• 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)
• Empirical Formula (Hill Notation): C40H84NO6P