4-methoxy-6,6-dimethyl-5-[({[(5E)-1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}amino)methyl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

• ChemBase编号: 191067
• 分子式: C26H29IN4O6
• 平均质量: 620.43613
• 单一同位素质量: 620.11318267
• SMILES: N1(C(=O)NC(=O)/C(=C\NCC2c3c(c4c(cc3CC[N+]2(C)C)OCO4)OC)/C1=O)c1ccc(cc1)C.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CN/C=C/1\C(=O)NC(=O)N(C1=O)c1ccc(cc1)C)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C26H28N4O6.HI/c1-15-5-7-17(8-6-15)29-25(32)18(24(31)28-26(29)33)12-27-13-19-21-16(9-10-30(19,2)3)11-20-22(23(21)34-4)36-14-35-20;/h5-8,11-12,19H,9-10,13-14H2,1-4H3,(H-,27,28,31,32,33);1H
• InChIKey: NBAIBOYVYXVDIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6,6-dimethyl-5-[({[(5E)-1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}amino)methyl]-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-[({[(5E)-1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}amino)methyl]-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

登记号

• PubChem SID: 164246977
• PubChem CID: 44658826

理论计算性质

• Acid pKa: 7.535463
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.0237126
• LogD (pH = 7.4): -1.2511865
• Log P: -2.0736938
• 摩尔折射率: 142.2332 cm^3
• 极化性: 50.2717 Å^3
• 极化表面积: 106.2 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: Derivatives & analogs of Natural Compounds