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

• ChemBase编号: 184820
• 分子式: C26H42BrNO3
• 平均质量: 496.52058
• 单一同位素质量: 495.23480621
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC[N+](CCCCCCCCCCCC)(C)C)C.[Br-]
• Canonical SMILES: CCCCCCCCCCCC[N+](CCOc1ccc2c(c1)oc(=O)cc2C)(C)C.[Br-]
• InChI: InChI=1S/C26H42NO3.BrH/c1-5-6-7-8-9-10-11-12-13-14-17-27(3,4)18-19-29-23-15-16-24-22(2)20-26(28)30-25(24)21-23;/h15-16,20-21H,5-14,17-19H2,1-4H3;1H/q+1;/p-1
• InChIKey: AOJQAXHJELYXOM-UHFFFAOYSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164240730
• PubChem CID: 44658841

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6618392
• LogD (pH = 7.4): 2.6618392
• Log P: 2.6618392
• 摩尔折射率: 136.9081 cm^3
• 极化性: 49.159187 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 15
• 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