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

• ChemBase编号: 182598
• 分子式: C29H36Br4N4
• 平均质量: 760.23894
• 单一同位素质量: 755.96734517
• SMILES: [NH+]1=C(C(=C(/C/1=C\c1[nH]c(c(c1C)C)Br)C)CC)Cc1[nH]c(/C=C/2\[NH+]=C(C(=C2C)C)Br)c(c1CC)C.[Br-].[Br-]
• Canonical SMILES: CCC1=C(C)/C(=C\c2[nH]c(c(c2C)C)Br)/[NH+]=C1Cc1[nH]c(c(c1CC)C)/C=C/1\[NH+]=C(C(=C1C)C)Br.[Br-].[Br-]
• InChI: InChI=1S/C29H34Br2N4.2BrH/c1-9-20-18(7)24(11-22-14(3)16(5)28(30)34-22)32-26(20)13-27-21(10-2)19(8)25(33-27)12-23-15(4)17(6)29(31)35-23;;/h11-12,32,35H,9-10,13H2,1-8H3;2*1H/b22-11-,25-12+
• InChIKey: PAMKEDHUVGSCDY-TXKUFIEPSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238508
• PubChem CID: 44656392

理论计算性质

• Acid pKa: 16.27902
• 质子受体: 0
• 质子供体: 4
• LogD (pH = 5.5): 7.590682
• LogD (pH = 7.4): 7.9118066
• Log P: 7.9177694
• 摩尔折射率: 182.2287 cm^3
• 极化性: 58.82956 Å^3
• 极化表面积: 59.52 Å^2
• 可自由旋转的化学键: 6
• 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