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

• ChemBase编号: 187789
• 分子式: C21H30INO4
• 平均质量: 487.37167
• 单一同位素质量: 487.12195645
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)CCC=C(C)C.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)CCC=C(C)C)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C21H30NO4.HI/c1-14(2)7-6-8-16(23)12-17-19-15(9-10-22(17,3)4)11-18-20(21(19)24-5)26-13-25-18;/h7,11,17H,6,8-10,12-13H2,1-5H3;1H/q+1;/p-1
• InChIKey: NUYHXMRSBXGUML-UHFFFAOYSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164243699
• PubChem CID: 44657323

理论计算性质

• Acid pKa: 17.218662
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7221732
• LogD (pH = 7.4): -0.7221732
• Log P: -0.7221732
• 摩尔折射率: 113.8878 cm^3
• 极化性: 39.72683 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: I-
• 简要说明: Z/E
• 分类: Rare Derivatives of Natural Compounds