(2Z)-2-[(3,4-dimethyl-1H-pyrrol-2-yl)methylidene]-5-[(5-{[(2Z)-3,4-dimethyl-2H-pyrrol-1-ium-2-ylidene]methyl}-3,4-dimethyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-2H-pyrrol-1-ium dibromide

• ChemBase编号: 186178
• 分子式: C27H34Br2N4
• 平均质量: 574.39366
• 单一同位素质量: 572.11502111
• SMILES: [NH+]1=C(C(=C(/C/1=C/c1[nH]cc(c1C)C)C)C)Cc1[nH]c(/C=C/2\[NH+]=CC(=C2C)C)c(c1C)C.[Br-].[Br-]
• Canonical SMILES: CC1=C(C)/C(=C/c2[nH]cc(c2C)C)/[NH+]=C1Cc1[nH]c(c(c1C)C)/C=C/1\[NH+]=CC(=C1C)C.[Br-].[Br-]
• InChI: InChI=1S/C27H32N4.2BrH/c1-14-12-28-22(16(14)3)9-24-18(5)20(7)26(30-24)11-27-21(8)19(6)25(31-27)10-23-17(4)15(2)13-29-23;;/h9-10,12-13,28,31H,11H2,1-8H3;2*1H/b23-10-,24-9-
• InChIKey: MJPWHZNVYSLFQE-XAGQLQCFSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-[(3,4-dimethyl-1H-pyrrol-2-yl)methylidene]-5-[(5-{[(2Z)-3,4-dimethyl-2H-pyrrol-1-ium-2-ylidene]methyl}-3,4-dimethyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-2H-pyrrol-1-ium dibromide
• IUPAC传统名: (2Z)-2-[(3,4-dimethyl-1H-pyrrol-2-yl)methylidene]-5-[(5-{[(2Z)-3,4-dimethylpyrrol-1-ium-2-ylidene]methyl}-3,4-dimethyl-1H-pyrrol-2-yl)methyl]-3,4-dimethylpyrrol-1-ium dibromide

登记号

• PubChem SID: 164242088
• PubChem CID: 52993453

理论计算性质

• Acid pKa: 16.880453
• 质子受体: 0
• 质子供体: 4
• LogD (pH = 5.5): 3.4466357
• LogD (pH = 7.4): 5.5869036
• Log P: 5.717525
• 摩尔折射率: 158.2391 cm^3
• 极化性: 49.82389 Å^3
• 极化表面积: 59.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: 2 Br-
• 分类: Derivatives & analogs of Natural Compounds