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

• ChemBase编号: 187617
• 分子式: C20H26INO6
• 平均质量: 503.32801
• 单一同位素质量: 503.08048556
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)C1(C(=O)OCC1)C.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)C1(C)CCOC1=O)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C20H26NO6.HI/c1-20(6-8-25-19(20)23)15(22)10-13-16-12(5-7-21(13,2)3)9-14-17(18(16)24-4)27-11-26-14;/h9,13H,5-8,10-11H2,1-4H3;1H/q+1;/p-1
• InChIKey: HYWDKTHKCZNDKZ-UHFFFAOYSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164243527
• PubChem CID: 44658218

理论计算性质

• Acid pKa: 15.985771
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9742645
• LogD (pH = 7.4): -1.9742645
• Log P: -1.9742645
• 摩尔折射率: 108.5164 cm^3
• 极化性: 38.22981 Å^3
• 极化表面积: 71.06 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: Conformers & Diastereomers
• 分类: Rare Derivatives of Natural Compounds