1-(3-(((3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)amino)propyl)-3-(pyren-1-ylmethyl)-1H-imidazol-3-ium bromide | 1351950-66-7

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: 1-(3-(((3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)amino)propyl)-3-(pyren-1-ylmethyl)-1H-imidazol-3-ium bromide
• CAS: 1351950-66-7
• 化学式: Br*C₅₀H₆₆N₃O
• 分子量: 804.998
• InChiKey: AGUZTXKSIKGDID-YEHMNBEUSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  8.37
• 重原子数：
  55.0
• 可旋转键数：
  12.0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  37.91
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  1-(3-(((3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)amino)propyl)-3-(pyren-1-ylmethyl)-1H-imidazol-3-ium bromide 、 草酸 以 乙醇 为溶剂， 生成
  参考文献：
  名称：

  Pyrenyl-appended imidazolium receptor for selective fluorescence sensing of oxalic acid

  摘要：

  A new fluorescent imidazolium-based cholestane receptor 4 bearing a pyrene moiety was synthesized. The binding ability of 4 toward various dicarboxylic acids was examined by UV-vis and fluorescence spectroscopy. Receptor 4 showed the highest binding constant for oxalic acid among all the tested dicarboxylic acids (K-a = 5.06 x 10(4) M-1). Oxalic acid formed a complex with 4 with a 1:2 ratio in ethanol. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2011.10.014
• 作为产物：
  描述：

  1-(溴甲基)芘 、 3α-[[3-(1-imidazolyl)propyl]amino]-5α-cholestan-7-one 以 乙腈 为溶剂， 反应 1.0h， 以80%的产率得到1-(3-(((3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)amino)propyl)-3-(pyren-1-ylmethyl)-1H-imidazol-3-ium bromide
  参考文献：
  名称：

  Pyrenyl-appended imidazolium receptor for selective fluorescence sensing of oxalic acid

  摘要：

  A new fluorescent imidazolium-based cholestane receptor 4 bearing a pyrene moiety was synthesized. The binding ability of 4 toward various dicarboxylic acids was examined by UV-vis and fluorescence spectroscopy. Receptor 4 showed the highest binding constant for oxalic acid among all the tested dicarboxylic acids (K-a = 5.06 x 10(4) M-1). Oxalic acid formed a complex with 4 with a 1:2 ratio in ethanol. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2011.10.014