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

• ChemBase编号: 191734
• 分子式: C15H24IN3O3
• 平均质量: 421.27383
• 单一同位素质量: 421.08623964
• SMILES: c1(c(c2c([nH]c1=O)CCCC2)O)C(=O)NCC[N+](C)(C)C.[I-]
• Canonical SMILES: O=C(c1c(=O)[nH]c2c(c1O)CCCC2)NCC[N+](C)(C)C.[I-]
• InChI: InChI=1S/C15H23N3O3.HI/c1-18(2,3)9-8-16-14(20)12-13(19)10-6-4-5-7-11(10)17-15(12)21;/h4-9H2,1-3H3,(H2-,16,17,19,20,21);1H
• InChIKey: JGIIFUVIEASKPA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247644
• PubChem CID: 54720053

理论计算性质

• Acid pKa: 7.75672
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -4.5612106
• LogD (pH = 7.4): -4.169007
• Log P: -4.573068
• 摩尔折射率: 94.0874 cm^3
• 极化性: 30.944532 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 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