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

• ChemBase编号: 190379
• 分子式: C21H25IN2O5
• 平均质量: 512.33807
• 单一同位素质量: 512.08081991
• SMILES: c12c(c3c(cc2CC[N+](C1C(=O)Nc1ccc(cc1)OC)(C)C)OCO3)OC.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(C(=O)Nc1ccc(cc1)OC)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C21H24N2O5.HI/c1-23(2)10-9-13-11-16-19(28-12-27-16)20(26-4)17(13)18(23)21(24)22-14-5-7-15(25-3)8-6-14;/h5-8,11,18H,9-10,12H2,1-4H3;1H
• InChIKey: VXKWEDCWNUOUIM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246289
• PubChem CID: 44660159

理论计算性质

• Acid pKa: 12.049769
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7756655
• LogD (pH = 7.4): -1.775073
• Log P: -1.7756732
• 摩尔折射率: 116.6244 cm^3
• 极化性: 40.334076 Å^3
• 极化表面积: 66.02 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: I-
• 分类: Derivatives & analogs of Natural Compounds