4-{1,5-bis[2-(methylsulfamoyl)ethyl]-1H-indol-3-yl}-1-methylpyridin-1-ium chloride

• ChemBase编号: 162352
• 分子式: C20H27ClN4O4S2
• 平均质量: 487.03578
• 单一同位素质量: 486.11622504
• SMILES: c1c(cc2c(c1)n(cc2c1cc[n+](cc1)C)CCS(=O)(=O)NC)CCS(=O)(=O)NC.[Cl-]
• Canonical SMILES: CNS(=O)(=O)CCc1ccc2c(c1)c(cn2CCS(=O)(=O)NC)c1cc[n+](cc1)C.[Cl-]
• InChI: InChI=1S/C20H27N4O4S2.ClH/c1-21-29(25,26)12-8-16-4-5-20-18(14-16)19(17-6-9-23(3)10-7-17)15-24(20)11-13-30(27,28)22-2;/h4-7,9-10,14-15,21-22H,8,11-13H2,1-3H3;1H/q+1;/p-1
• InChIKey: FSRYNMULJKYDNG-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 4-{1,5-bis[2-(methylsulfamoyl)ethyl]-1H-indol-3-yl}-1-methylpyridin-1-ium chloride
• IUPAC传统名: 4-{1,5-bis[2-(methylsulfamoyl)ethyl]indol-3-yl}-1-methylpyridin-1-ium chloride
• 别名: 4-[1,5-Bis-(2-methylsulfamoylethyl)-1H-indol-3-yl]-1-methylpyridinium Chloride(Naratriptan impurity)

登记号

• PubChem SID: 162256487
• PubChem CID: 71314089

理论计算性质

• Acid pKa: 11.167281
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6685374
• LogD (pH = 7.4): -3.6686022
• Log P: -3.6685364
• 摩尔折射率: 118.6913 cm^3
• 极化性: 49.25041 Å^3
• 极化表面积: 101.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B486100

4-[1,5-Bis-(2-methylsulfamoylethyl)-1H-indol-3-yl]-1-methylpyridinium Chloride is an impurity of Naratriptan (N378730).