(2-{[3-(heptadecanoyloxy)-2-(octadec-9-enoyloxy)propyl phosphonato]oxy}ethyl)bis(2H3)methylmethylazanium

• ChemBase编号: 136342
• 分子式: C43H84NO8P
• 平均质量: 774.102721
• 单一同位素质量: 773.59345528
• SMILES: C[N+](C)(CCOP(=O)([O-])OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC)C
• Canonical SMILES: CCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C/CCCCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C43H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20,22,41H,6-19,21,23-40H2,1-5H3
• InChIKey: SXNXGNVZTLZDHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[3-(heptadecanoyloxy)-2-(octadec-9-enoyloxy)propyl phosphonato]oxy}ethyl)bis(^2H₃)methylmethylazanium
• IUPAC传统名: (2-{[3-(heptadecanoyloxy)-2-(octadec-9-enoyloxy)propyl phosphonato]oxy}ethyl)bis(^2H₃)methylmethylazanium
• 别名: 2-油酰基-1-棕榈酰-rac-甘油-3-磷酸胆碱 (三甲基-d9); 2-Oleoyl-1-palmitoyl-rac-glycero-3-phosphocholine-(trimethyl-d9)

登记号

• PubChem SID: 162230612
• PubChem CID: 71309747

理论计算性质

• Acid pKa: 1.8550572
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 11.109084
• LogD (pH = 7.4): 11.10918
• Log P: 9.085581
• 摩尔折射率: 230.7847 cm^3
• 极化性: 87.66645 Å^3
• 极化表面积: 111.19 Å^2
• 可自由旋转的化学键: 42
• 里宾斯基五规则: false

分子性质

理化性质

• 质量偏移: M+9

安全信息

• 德国WGK号: 3

产品相关信息

• 纯度: 97% (CP)
• 同位素纯度: 98 atom % D
• Mol. Weight: mol wt 768.95 by atom % calculation
• Empirical Formula (Hill Notation): C42D9H73NO8P

详细说明

Sigma Aldrich - 730041

包装
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