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

• ChemBase编号: 187712
• 分子式: C25H34INO4
• 平均质量: 539.44623
• 单一同位素质量: 539.15325657
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)/C=C/C1C(CC(=CC1)C)C.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)/C=C/C1CC=C(CC1C)C)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C25H34NO4.HI/c1-16-6-7-18(17(2)12-16)8-9-20(27)14-21-23-19(10-11-26(21,3)4)13-22-24(25(23)28-5)30-15-29-22;/h6,8-9,13,17-18,21H,7,10-12,14-15H2,1-5H3;1H/q+1;/p-1/b9-8+
• InChIKey: KSFASUWLYIAPBU-HRNDJLQDSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164243622
• PubChem CID: 44654974

理论计算性质

• Acid pKa: 17.465225
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.27509987
• LogD (pH = 7.4): 0.27509987
• Log P: 0.27509987
• 摩尔折射率: 131.4781 cm^3
• 极化性: 46.12156 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 5
• 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: Isomers
• 分类: Rare Derivatives of Natural Compounds