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

• ChemBase编号: 180688
• 分子式: C16H23BrN2
• 平均质量: 323.27122
• 单一同位素质量: 322.10446075
• SMILES: C\1(=C/c2[nH]c(c(c2C)C)C)/N=C(C(=C1C)CC)C.Br
• Canonical SMILES: CCC1=C(C)/C(=C/c2[nH]c(c(c2C)C)C)/N=C1C.Br
• InChI: InChI=1S/C16H22N2.BrH/c1-7-14-11(4)16(18-13(14)6)8-15-10(3)9(2)12(5)17-15;/h8,17H,7H2,1-6H3;1H/b16-8-
• InChIKey: NTTPLUZWZLWGTB-SQIOZQJDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164236598
• PubChem CID: 52993130

理论计算性质

• Acid pKa: 18.009188
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.4521358
• LogD (pH = 7.4): 3.7393036
• Log P: 3.8564658
• 摩尔折射率: 80.6229 cm^3
• 极化性: 29.529133 Å^3
• 极化表面积: 28.15 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: HBr
• 分类: Rare Derivatives of Natural Compounds