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

• ChemBase编号: 187820
• 分子式: C22H32INO5
• 平均质量: 517.39765
• 单一同位素质量: 517.13252113
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)C1CC(OCC1)(C)C.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)C1CCOC(C1)(C)C)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C22H32NO5.HI/c1-22(2)12-15(7-9-28-22)17(24)11-16-19-14(6-8-23(16,3)4)10-18-20(21(19)25-5)27-13-26-18;/h10,15-16H,6-9,11-13H2,1-5H3;1H/q+1;/p-1
• InChIKey: BAPUHJCNXBSIGF-UHFFFAOYSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164243730
• PubChem CID: 44654606

理论计算性质

• Acid pKa: 16.790804
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5196972
• LogD (pH = 7.4): -1.5196972
• Log P: -1.5196972
• 摩尔折射率: 117.867 cm^3
• 极化性: 41.79086 Å^3
• 极化表面积: 53.99 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-
• 简要说明: Isomers
• 分类: Rare Derivatives of Natural Compounds