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

• ChemBase编号: 189186
• 分子式: C22H25IN6O5
• 平均质量: 580.37557
• 单一同位素质量: 580.09311593
• SMILES: c1(n(nnn1)c1ccc(cc1)OC)C1[N+](CC(=O)N)(CCc2c1c(c1c(c2)OCO1)OC)C.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(c1nnnn1c1ccc(cc1)OC)[N+](CC2)(C)CC(=O)N.[I-]
• InChI: InChI=1S/C22H24N6O5.HI/c1-28(11-17(23)29)9-8-13-10-16-20(33-12-32-16)21(31-3)18(13)19(28)22-24-25-26-27(22)14-4-6-15(30-2)7-5-14;/h4-7,10,19H,8-9,11-12H2,1-3H3,(H-,23,29);1H
• InChIKey: WNUFXZKBIYBAIM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245096
• PubChem CID: 44658838

理论计算性质

• Acid pKa: 14.216983
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -3.1818516
• LogD (pH = 7.4): -3.1816962
• Log P: -3.1818538
• 摩尔折射率: 131.0438 cm^3
• 极化性: 45.716206 Å^3
• 极化表面积: 123.61 Å^2
• 可自由旋转的化学键: 6
• 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: Rare Derivatives of Natural Compounds