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

• ChemBase编号: 188956
• 分子式: C21H25IN2O4
• 平均质量: 496.33867
• 单一同位素质量: 496.08590529
• SMILES: c12c(c3c(cc2CC[N+](C1C(=O)Nc1ccc(cc1)C)(C)C)OCO3)OC.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(C(=O)Nc1ccc(cc1)C)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C21H24N2O4.HI/c1-13-5-7-15(8-6-13)22-21(24)18-17-14(9-10-23(18,2)3)11-16-19(20(17)25-4)27-12-26-16;/h5-8,11,18H,9-10,12H2,1-4H3;1H
• InChIKey: ZVYCPVQPFHPUJG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244866
• PubChem CID: 44655551

理论计算性质

• Acid pKa: 11.903064
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1045698
• LogD (pH = 7.4): -1.1037395
• Log P: -1.1045804
• 摩尔折射率: 115.2024 cm^3
• 极化性: 39.564636 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

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