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

• ChemBase编号: 190676
• 分子式: C16H21IN2O4
• 平均质量: 432.25341
• 单一同位素质量: 432.05460516
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)NC(=O)C=C.[I-]
• Canonical SMILES: C=CC(=O)NC1c2c(CC[N+]1(C)C)cc1c(c2OC)OCO1.[I-]
• InChI: InChI=1S/C16H20N2O4.HI/c1-5-12(19)17-16-13-10(6-7-18(16,2)3)8-11-14(15(13)20-4)22-9-21-11;/h5,8,16H,1,6-7,9H2,2-4H3;1H
• InChIKey: IPGDQGNNQZJZDX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246586
• PubChem CID: 44656389

理论计算性质

• Acid pKa: 11.666101
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.638168
• LogD (pH = 7.4): -2.6348674
• Log P: -2.6382093
• 摩尔折射率: 92.8329 cm^3
• 极化性: 31.681034 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: I-
• 分类: Derivatives & analogs of Natural Compounds