3-amino-8-[(1E)-3-(3-carbamimidoylphenyl)triaz-1-en-1-yl]-5-ethyl-6-phenylphenanthridin-5-ium bromide hydrobromide

• ChemBase编号: 171817
• 分子式: C28H27Br2N7
• 平均质量: 621.36888
• 单一同位素质量: 619.0694679
• SMILES: c1c(cc2c(c1)c1c(c([n+]2CC)c2ccccc2)cc(cc1)/N=N/Nc1cccc(c1)C(=N)N)N.[Br-].Br
• Canonical SMILES: CC[n+]1c(c2ccccc2)c2cc(/N=N/Nc3cccc(c3)C(=N)N)ccc2c2c1cc(N)cc2.Br.[Br-]
• InChI: InChI=1S/C28H25N7.2BrH/c1-2-35-26-16-20(29)11-13-24(26)23-14-12-22(17-25(23)27(35)18-7-4-3-5-8-18)33-34-32-21-10-6-9-19(15-21)28(30)31;;/h3-17,29H,2H2,1H3,(H4,30,31,32,33);2*1H
• InChIKey: ZLKRCDXAXRAULJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-8-[(1E)-3-(3-carbamimidoylphenyl)triaz-1-en-1-yl]-5-ethyl-6-phenylphenanthridin-5-ium bromide hydrobromide
• IUPAC传统名: 3-amino-8-[(1E)-3-(3-carbamimidoylphenyl)triaz-1-en-1-yl]-5-ethyl-6-phenylphenanthridin-5-ium bromide hydrobromide
• 别名: 3-Amino-8-[3-[3-(aminoiminomethyl)phenyl]-2-triazen-1-yl]-5-ethyl-6-phenylphenanthridinium Bromide Hydrobromide; 8-[3-(m-Amidinophenyl)-2-triazeno]-3-amino-5-ethyl-6-phenylphenanthridinium Bromide Monohydrobromide; Isometamidium Bromide Hydrobromide

登记号

• CAS号: 4174-69-0
• PubChem SID: 164227727
• PubChem CID: 199439

理论计算性质

• Acid pKa: 18.941854
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.6304367
• LogD (pH = 7.4): -1.6205415
• Log P: 0.78490597
• 摩尔折射率: 158.2949 cm^3
• 极化性: 56.662067 Å^3
• 极化表面积: 116.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - I821265

Antitrypanosomal agent.

参考文献

• Tettey, J., et al.: J. Pharm. Biomed. Anal., 21, 1 (1999)
• Newton, P., et al.: Lancet Infect. Dis., 6, 602 (1999)