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

• ChemBase编号: 189373
• 分子式: C23H30INO6
• 平均质量: 543.39187
• 单一同位素质量: 543.11178569
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(c1cc(c(cc1)OC)OC)O.[I-]
• Canonical SMILES: COc1cc(ccc1OC)C(CC1c2c(CC[N+]1(C)C)cc1c(c2OC)OCO1)O.[I-]
• InChI: InChI=1S/C23H30NO6.HI/c1-24(2)9-8-15-11-20-22(30-13-29-20)23(28-5)21(15)16(24)12-17(25)14-6-7-18(26-3)19(10-14)27-4;/h6-7,10-11,16-17,25H,8-9,12-13H2,1-5H3;1H/q+1;/p-1
• InChIKey: BUXYIJZUMYLTNT-UHFFFAOYSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164245283
• PubChem CID: 44660070

理论计算性质

• Acid pKa: 14.221026
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8437209
• LogD (pH = 7.4): -1.8437196
• Log P: -1.8437209
• 摩尔折射率: 124.0911 cm^3
• 极化性: 44.110985 Å^3
• 极化表面积: 66.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: I-
• 分类: Rare Derivatives of Natural Compounds