{3-[(4-hydroxy-2-oxo-1,2,5,6,7,8-hexahydroquinolin-3-yl)formamido]propyl}trimethylazanium iodide

• ChemBase编号: 191396
• 分子式: C16H26IN3O3
• 平均质量: 435.30041
• 单一同位素质量: 435.10188971
• SMILES: c1(c(c2c([nH]c1=O)CCCC2)O)C(=O)NCCC[N+](C)(C)C.[I-]
• Canonical SMILES: O=C(c1c(=O)[nH]c2c(c1O)CCCC2)NCCC[N+](C)(C)C.[I-]
• InChI: InChI=1S/C16H25N3O3.HI/c1-19(2,3)10-6-9-17-15(21)13-14(20)11-7-4-5-8-12(11)18-16(13)22;/h4-10H2,1-3H3,(H2-,17,18,20,21,22);1H
• InChIKey: WXSJIMDQYBSBHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(4-hydroxy-2-oxo-1,2,5,6,7,8-hexahydroquinolin-3-yl)formamido]propyl}trimethylazanium iodide
• IUPAC传统名: {3-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)formamido]propyl}trimethylazanium iodide

登记号

• PubChem SID: 164247306
• PubChem CID: 54736677

理论计算性质

• Acid pKa: 7.806154
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -4.502477
• LogD (pH = 7.4): -4.1291122
• Log P: -4.5131083
• 摩尔折射率: 98.9528 cm^3
• 极化性: 32.779785 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 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: Derivatives & analogs of Natural Compounds