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

• ChemBase编号: 215361
• 分子式: C20H23IN2O4
• 平均质量: 482.31209
• 单一同位素质量: 482.07025523
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)c1ncccc1.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)c1ccccn1)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C20H23N2O4.HI/c1-22(2)9-7-13-10-17-19(26-12-25-17)20(24-3)18(13)15(22)11-16(23)14-6-4-5-8-21-14;/h4-6,8,10,15H,7,9,11-12H2,1-3H3;1H/q+1;/p-1
• InChIKey: VXNNIRQUVOWRGO-UHFFFAOYSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164271271
• PubChem CID: 44667584

理论计算性质

• Acid pKa: 13.662593
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0456266
• LogD (pH = 7.4): -2.04507
• Log P: -2.0450633
• 摩尔折射率: 107.7964 cm^3
• 极化性: 37.61216 Å^3
• 极化表面积: 57.65 Å^2
• 可自由旋转的化学键: 4
• 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: Rare Derivatives of Natural Compounds