5-[2-(4-bromophenyl)-2-hydroxyethyl]-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide

• ChemBase编号: 196293
• 分子式: C21H25Br2NO4
• 平均质量: 515.2355
• 单一同位素质量: 513.01503229
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(c1ccc(cc1)Br)O.[Br-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(c1ccc(cc1)Br)O)[N+](CC2)(C)C.[Br-]
• InChI: InChI=1S/C21H25BrNO4.BrH/c1-23(2)9-8-14-10-18-20(27-12-26-18)21(25-3)19(14)16(23)11-17(24)13-4-6-15(22)7-5-13;/h4-7,10,16-17,24H,8-9,11-12H2,1-3H3;1H/q+1;/p-1
• InChIKey: DTNUWYMNDFZUQK-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-bromophenyl)-2-hydroxyethyl]-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide
• IUPAC传统名: 5-[2-(4-bromophenyl)-2-hydroxyethyl]-4-methoxy-6,6-dimethyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide

登记号

• PubChem SID: 164252203
• PubChem CID: 44660486

理论计算性质

• Acid pKa: 14.236292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7596257
• LogD (pH = 7.4): -0.75962454
• Log P: -0.75962573
• 摩尔折射率: 118.7875 cm^3
• 极化性: 41.82218 Å^3
• 极化表面积: 47.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: Br-
• 分类: Derivatives & analogs of Natural Compounds