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

• ChemBase编号: 189938
• 分子式: C21H24IN5O4
• 平均质量: 537.35083
• 单一同位素质量: 537.08730227
• SMILES: c1(n(nnn1)c1ccc(cc1)OC)C1c2c(c3c(cc2CC[N+]1(C)C)OCO3)OC.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(c1nnnn1c1ccc(cc1)OC)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C21H24N5O4.HI/c1-26(2)10-9-13-11-16-19(30-12-29-16)20(28-4)17(13)18(26)21-22-23-24-25(21)14-5-7-15(27-3)8-6-14;/h5-8,11,18H,9-10,12H2,1-4H3;1H/q+1;/p-1
• InChIKey: QGXDLHBMNHNMTH-UHFFFAOYSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164245848
• PubChem CID: 44654598

理论计算性质

• Acid pKa: 18.462076
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.8528944
• LogD (pH = 7.4): -1.8528944
• Log P: -1.8528944
• 摩尔折射率: 123.137 cm^3
• 极化性: 42.62267 Å^3
• 极化表面积: 80.52 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