3-ethyl-5-{[(2Z)-4-ethyl-3,5-dimethyl-2H-pyrrol-2-ylidene]methyl}-2,4-dimethyl-1H-pyrrole hydrobromide

• ChemBase编号: 180780
• 分子式: C17H25BrN2
• 平均质量: 337.2978
• 单一同位素质量: 336.12011081
• SMILES: C\1(=C/c2[nH]c(c(c2C)CC)C)/N=C(C(=C1C)CC)C.Br
• Canonical SMILES: CCC1=C(C)/C(=C/c2[nH]c(c(c2C)CC)C)/N=C1C.Br
• InChI: InChI=1S/C17H24N2.BrH/c1-7-14-10(3)16(18-12(14)5)9-17-11(4)15(8-2)13(6)19-17;/h9,18H,7-8H2,1-6H3;1H/b17-9-
• InChIKey: NFXQMBJQSCIBDO-WPTDRQDKSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-{[(2Z)-4-ethyl-3,5-dimethyl-2H-pyrrol-2-ylidene]methyl}-2,4-dimethyl-1H-pyrrole hydrobromide
• IUPAC传统名: 3-ethyl-5-{[(2Z)-4-ethyl-3,5-dimethylpyrrol-2-ylidene]methyl}-2,4-dimethyl-1H-pyrrole hydrobromide

登记号

• PubChem SID: 164236690
• PubChem CID: 11537356

理论计算性质

• Acid pKa: 17.986895
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.8865962
• LogD (pH = 7.4): 4.1813383
• Log P: 4.3010345
• 摩尔折射率: 85.2239 cm^3
• 极化性: 31.375086 Å^3
• 极化表面积: 28.15 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: HBr
• 分类: Rare Derivatives of Natural Compounds