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

• ChemBase编号: 187719
• 分子式: C27H34INO5
• 平均质量: 579.46703
• 单一同位素质量: 579.14817119
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)/C=C/c1c(c(c(cc1C)OC)C)C.[I-]
• Canonical SMILES: COc1cc(C)c(c(c1C)C)/C=C/C(=O)CC1c2c(CC[N+]1(C)C)cc1c(c2OC)OCO1.[I-]
• InChI: InChI=1S/C27H34NO5.HI/c1-16-12-23(30-6)18(3)17(2)21(16)9-8-20(29)14-22-25-19(10-11-28(22,4)5)13-24-26(27(25)31-7)33-15-32-24;/h8-9,12-13,22H,10-11,14-15H2,1-7H3;1H/q+1;/p-1/b9-8+
• InChIKey: ASBLBRCWBZRYDL-HRNDJLQDSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164243629
• PubChem CID: 44659757

理论计算性质

• Acid pKa: 16.701927
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1041702
• LogD (pH = 7.4): 1.1041702
• Log P: 1.1041702
• 摩尔折射率: 142.0623 cm^3
• 极化性: 49.837467 Å^3
• 极化表面积: 53.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: I-
• 分类: Rare Derivatives of Natural Compounds