3,8-diamino-5-{3-[diethyl(methyl)azaniumyl]propyl}-6-phenylphenanthridin-5-ium

• ChemBase编号: 1923
• 分子式: C27H34N4++
• 平均质量: 414.58566
• 单一同位素质量: 414.27834711
• SMILES: CC[N+](C)(CC)CCC[n+]1c(c2ccccc2)c2c(ccc(N)c2)c2c1cc(N)cc2
• Canonical SMILES: CC[N+](CCC[n+]1c(c2ccccc2)c2cc(N)ccc2c2c1cc(N)cc2)(CC)C
• InChI: InChI=1S/C27H33N4/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3/q+1/p+1
• InChIKey: ZDWVWKDAWBGPDN-UHFFFAOYSA-O

名称和登记号

名称

• IUPAC标准名: 3,8-diamino-5-{3-[diethyl(methyl)azaniumyl]propyl}-6-phenylphenanthridin-5-ium
• IUPAC传统名: @propidium
• 别名: Propidium

登记号

• CAS号: 36015-30-2
• PubChem SID: 46506410; 160965378
• PubChem CID: 4939

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -4.6443014
• LogD (pH = 7.4): -4.6402345
• Log P: -4.640182
• 摩尔折射率: 145.5442 cm^3
• 极化性: 54.351612 Å^3
• 极化表面积: 55.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.56
• LOG S: -8.83
• 溶解度: 7.13e-07 g/l

详细说明

DrugBank - DB02166

• Drug Groups: experimental
• Description: Quaternary ammonium analog of ethidium; an intercalating dye with a specific affinity to certain forms of DNA and, used as diiodide, to separate them in density gradients; also forms fluorescent complexes with cholinesterase which it inhibits. [PubChem]