1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium chloride

• ChemBase编号: 190909
• 分子式: C21H23BrClNO4
• 平均质量: 468.76862
• 单一同位素质量: 467.0498979
• SMILES: c1([n+](ccc2c1cc(c(c2)OC)OC)C)Cc1c(cc(c(c1)OC)OC)Br.[Cl-]
• Canonical SMILES: COc1cc(Br)c(cc1OC)Cc1[n+](C)ccc2c1cc(OC)c(c2)OC.[Cl-]
• InChI: InChI=1S/C21H23BrNO4.ClH/c1-23-7-6-13-9-18(24-2)20(26-4)11-15(13)17(23)8-14-10-19(25-3)21(27-5)12-16(14)22;/h6-7,9-12H,8H2,1-5H3;1H/q+1;/p-1
• InChIKey: QRKUVEFCKSAKLV-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium chloride
• IUPAC传统名: 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium chloride

登记号

• PubChem SID: 164246819
• PubChem CID: 44658224

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5603899
• LogD (pH = 7.4): -0.5603899
• Log P: -0.5603899
• 摩尔折射率: 109.5452 cm^3
• 极化性: 43.06649 Å^3
• 极化表面积: 40.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: Cl-
• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds