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

• ChemBase编号: 187745
• 分子式: C22H30INO4
• 平均质量: 499.38237
• 单一同位素质量: 499.12195645
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)C1CC=C(CC1)C.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)C1CCC(=CC1)C)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C22H30NO4.HI/c1-14-5-7-15(8-6-14)18(24)12-17-20-16(9-10-23(17,2)3)11-19-21(22(20)25-4)27-13-26-19;/h5,11,15,17H,6-10,12-13H2,1-4H3;1H/q+1;/p-1
• InChIKey: VLPOACCXDIOSBY-UHFFFAOYSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164243655
• PubChem CID: 44656575

理论计算性质

• Acid pKa: 17.048079
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.64291286
• LogD (pH = 7.4): -0.64291286
• Log P: -0.64291286
• 摩尔折射率: 116.6601 cm^3
• 极化性: 40.840786 Å^3
• 极化表面积: 44.76 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