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

• ChemBase编号: 194503
• 分子式: C14H20IN3O4
• 平均质量: 421.23077
• 单一同位素质量: 421.04985414
• SMILES: C1(c2c(c3c(cc2CC[N+]1(C)C)OCO3)OC)NC(=O)N.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(NC(=O)N)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C14H19N3O4.HI/c1-17(2)5-4-8-6-9-11(21-7-20-9)12(19-3)10(8)13(17)16-14(15)18;/h6,13H,4-5,7H2,1-3H3,(H2-,15,16,18);1H
• InChIKey: XWXJNKHODHJMOV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250413
• PubChem CID: 44658699

理论计算性质

• LogD (pH = 5.5): -3.7280428
• LogD (pH = 7.4): -3.727646
• Log P: -3.728048
• 摩尔折射率: 86.8619 cm^3
• 极化性: 29.418484 Å^3
• 极化表面积: 82.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.6324415
• 质子受体: 4
• 质子供体: 2

分子性质

产品相关信息

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