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

• ChemBase编号: 182356
• 分子式: C17H25BrN2
• 平均质量: 337.2978
• 单一同位素质量: 336.12011081
• SMILES: [NH+]1=C(C(=C(/C/1=C/c1[nH]c(c(c1CC)C)C)C)CC)C.[Br-]
• Canonical SMILES: CCC1=C(C)/C(=C/c2[nH]c(c(c2CC)C)C)/[NH+]=C1C.[Br-]
• InChI: InChI=1S/C17H24N2.BrH/c1-7-14-11(4)16(19-13(14)6)9-17-15(8-2)10(3)12(5)18-17;/h9,18H,7-8H2,1-6H3;1H/b16-9-
• InChIKey: VAEHRMHQROTTOG-LFMIJCLESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238266
• PubChem CID: 44657592

理论计算性质

• Acid pKa: 17.98746
• 质子受体: 0
• 质子供体: 2
• LogD (pH = 5.5): 2.8881512
• LogD (pH = 7.4): 4.181731
• Log P: 4.3010345
• 摩尔折射率: 96.4388 cm^3
• 极化性: 31.664389 Å^3
• 极化表面积: 29.76 Å^2
• 可自由旋转的化学键: 3
• 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