(2Z)-2-[(2,5-dimethyl-1H-pyrrol-3-yl)methylidene]-4-ethyl-3,5-dimethyl-2H-pyrrol-1-ium bromide

• ChemBase编号: 182150
• 分子式: C15H21BrN2
• 平均质量: 309.24464
• 单一同位素质量: 308.08881068
• SMILES: [NH+]1=C(C(=C(/C/1=C/c1c([nH]c(c1)C)C)C)CC)C.[Br-]
• Canonical SMILES: CCC1=C(C)/C(=C/c2cc([nH]c2C)C)/[NH+]=C1C.[Br-]
• InChI: InChI=1S/C15H20N2.BrH/c1-6-14-10(3)15(17-12(14)5)8-13-7-9(2)16-11(13)4;/h7-8,16H,6H2,1-5H3;1H/b15-8-
• InChIKey: YNRMOTRHGMCUTD-ZTXYIFKNSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-[(2,5-dimethyl-1H-pyrrol-3-yl)methylidene]-4-ethyl-3,5-dimethyl-2H-pyrrol-1-ium bromide
• IUPAC传统名: (2Z)-2-[(2,5-dimethyl-1H-pyrrol-3-yl)methylidene]-4-ethyl-3,5-dimethylpyrrol-1-ium bromide

登记号

• PubChem SID: 164238060
• PubChem CID: 44656038

理论计算性质

• Acid pKa: 17.636797
• 质子受体: 0
• 质子供体: 2
• LogD (pH = 5.5): 1.6197278
• LogD (pH = 7.4): 2.9692166
• Log P: 3.1091833
• 摩尔折射率: 87.0276 cm^3
• 极化性: 28.053293 Å^3
• 极化表面积: 29.76 Å^2
• 可自由旋转的化学键: 2
• 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