dimethyl({2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]ethyl})octylazanium bromide

• ChemBase编号: 180680
• 分子式: C22H34BrNO3
• 平均质量: 440.41426
• 单一同位素质量: 439.17220595
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC[N+](CCCCCCCC)(C)C)C.[Br-]
• Canonical SMILES: CCCCCCCC[N+](CCOc1ccc2c(c1)oc(=O)cc2C)(C)C.[Br-]
• InChI: InChI=1S/C22H34NO3.BrH/c1-5-6-7-8-9-10-13-23(3,4)14-15-25-19-11-12-20-18(2)16-22(24)26-21(20)17-19;/h11-12,16-17H,5-10,13-15H2,1-4H3;1H/q+1;/p-1
• InChIKey: BTONMDWPWRHNSE-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: dimethyl({2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]ethyl})octylazanium bromide
• IUPAC传统名: dimethyl({2-[(4-methyl-2-oxochromen-7-yl)oxy]ethyl})octylazanium bromide

登记号

• PubChem SID: 164236590
• PubChem CID: 44667497

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.88356453
• LogD (pH = 7.4): 0.88356453
• Log P: 0.88356453
• 摩尔折射率: 118.5041 cm^3
• 极化性: 41.781994 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

产品相关信息

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