(1E)-6-ethyl-1-(hydroxyimino)-3,3-dimethyl-1H,2H,3H,4H,11H-indolo[3,2-c]quinolin-5-ium-5-olate

• ChemBase编号: 181944
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: [n+]1(c2c(c3c(c1CC)c1c([nH]3)cccc1)/C(=N/O)/CC(C2)(C)C)[O-]
• Canonical SMILES: O/N=C/1\CC(C)(C)Cc2c1c1[nH]c3c(c1c([n+]2[O-])CC)cccc3
• InChI: InChI=1S/C19H21N3O2/c1-4-14-16-11-7-5-6-8-12(11)20-18(16)17-13(21-23)9-19(2,3)10-15(17)22(14)24/h5-8,20,23H,4,9-10H2,1-3H3/b21-13+
• InChIKey: KRCOJLFKJIDZKF-FYJGNVAPSA-N

名称和登记号

名称

• IUPAC标准名: (1E)-6-ethyl-1-(hydroxyimino)-3,3-dimethyl-1H,2H,3H,4H,11H-indolo[3,2-c]quinolin-5-ium-5-olate
• IUPAC传统名: (1E)-6-ethyl-1-(hydroxyimino)-3,3-dimethyl-2H,4H,11H-indolo[3,2-c]quinolin-5-ium-5-olate

登记号

• PubChem SID: 164237854
• PubChem CID: 16395325

理论计算性质

• Acid pKa: 10.126383
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0387044
• LogD (pH = 7.4): 3.0380335
• Log P: 3.0388324
• 摩尔折射率: 95.7611 cm^3
• 极化性: 37.896397 Å^3
• 极化表面积: 73.84 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds