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

• ChemBase编号: 187760
• 分子式: C21H23IN2O3
• 平均质量: 478.32339
• 单一同位素质量: 478.07534061
• SMILES: C1(n2ccc3c2cccc3)c2c(c3c(cc2CC[N+]1(C)C)OCO3)OC.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(n1ccc3c1cccc3)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C21H23N2O3.HI/c1-23(2)11-9-15-12-17-19(26-13-25-17)20(24-3)18(15)21(23)22-10-8-14-6-4-5-7-16(14)22;/h4-8,10,12,21H,9,11,13H2,1-3H3;1H/q+1;/p-1
• InChIKey: FBSFCWMAKVIZIY-UHFFFAOYSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164243670
• PubChem CID: 15549569

理论计算性质

• Log P: -0.29220632
• 摩尔折射率: 110.8638 cm^3
• 极化性: 39.959816 Å^3
• 极化表面积: 32.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.29220632
• LogD (pH = 7.4): -0.29220632

分子性质

产品相关信息

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