{2-[(3-hydroxy-3-{[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}-5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl)oxy]ethyl}trimethylazanium dichloride

• ChemBase编号: 164812
• 分子式: C19H39Cl2N3O8S2
• 平均质量: 572.56426
• 单一同位素质量: 571.15556258
• SMILES: C(OC(=O)CC(O)(CC(=O)OCC[N+](C)(C)C)C(=O)NCCSS(=O)(=O)C)C[N+](C)(C)C.[Cl-].[Cl-]
• Canonical SMILES: O=C(CC(C(=O)NCCSS(=O)(=O)C)(CC(=O)OCC[N+](C)(C)C)O)OCC[N+](C)(C)C.[Cl-].[Cl-]
• InChI: InChI=1S/C19H38N3O8S2.2ClH/c1-21(2,3)9-11-29-16(23)14-19(26,15-17(24)30-12-10-22(4,5)6)18(25)20-8-13-31-32(7,27)28;;/h26H,8-15H2,1-7H3;2*1H/q+1;;/p-1
• InChIKey: FRESMCGPIDVBRW-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: {2-[(3-hydroxy-3-{[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}-5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl)oxy]ethyl}trimethylazanium dichloride
• IUPAC传统名: {2-[(3-hydroxy-3-{[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}-5-oxo-5-[2-(trimethylammonio)ethoxy]pentanoyl)oxy]ethyl}trimethylazanium dichloride
• 别名: Citric Acid (3-Methanethiosulfonate Ethyl Amide) 1,5-Bis(Choline Ester Chloride)Discontinued

登记号

• PubChem SID: 162258946
• PubChem CID: 71314879

理论计算性质

• Acid pKa: 12.267823
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -10.389244
• LogD (pH = 7.4): -10.389129
• Log P: -10.389245
• 摩尔折射率: 145.4005 cm^3
• 极化性: 49.502235 Å^3
• 极化表面积: 136.07 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - C521050

MTS reagent with two positive charges, a possible substrate used in the synthesis of Schizokinen, Homoschizokinen.