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

• ChemBase编号: 190216
• 分子式: C21H24IN5O3
• 平均质量: 521.35143
• 单一同位素质量: 521.09238765
• SMILES: c1(n(nnn1)c1c(C)cccc1)C1c2c(c3c(cc2CC[N+]1(C)C)OCO3)OC.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(c1nnnn1c1ccccc1C)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C21H24N5O3.HI/c1-13-7-5-6-8-15(13)25-21(22-23-24-25)18-17-14(9-10-26(18,2)3)11-16-19(20(17)27-4)29-12-28-16;/h5-8,11,18H,9-10,12H2,1-4H3;1H/q+1;/p-1
• InChIKey: BUWAIBWMSLUBAS-UHFFFAOYSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164246126
• PubChem CID: 44659748

理论计算性质

• Acid pKa: 19.373764
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1818018
• LogD (pH = 7.4): -1.1818018
• Log P: -1.1818018
• 摩尔折射率: 121.715 cm^3
• 极化性: 41.853962 Å^3
• 极化表面积: 71.29 Å^2
• 可自由旋转的化学键: 3
• 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