N-[1-Thiophen-3-yl-meth-(Z)-ylidene]-N',N'-bis-(2-{[1-thiophen-3-yl-meth-(E)-ylidene]-amino}-ethyl)-ethane-1,2-diamine

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 杂芳族化合物
• 英文名称: N-[1-Thiophen-3-yl-meth-(Z)-ylidene]-N',N'-bis-(2-{[1-thiophen-3-yl-meth-(E)-ylidene]-amino}-ethyl)-ethane-1,2-diamine
• 英文别名: Amine, tris[2-(thiophen-2-ylmethylideneamino)ethyl]-；2-(thiophen-3-ylmethylideneamino)-N,N-bis[2-(thiophen-3-ylmethylideneamino)ethyl]ethanamine
• 化学式: C₂₁H₂₄N₄S₃
• 分子量: 428.646
• InChiKey: TWTXOQOBMKJQCH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  28
• 可旋转键数：
  12
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  125
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  N-[1-Thiophen-3-yl-meth-(Z)-ylidene]-N',N'-bis-(2-{[1-thiophen-3-yl-meth-(E)-ylidene]-amino}-ethyl)-ethane-1,2-diamine 在 sodium tetrahydroborate 作用下， 以 甲醇 为溶剂， 反应 1.0h， 以100%的产率得到N-Thiophen-3-ylmethyl-N',N'-bis-{2-[(thiophen-3-ylmethyl)-amino]-ethyl}-ethane-1,2-diamine
  参考文献：
  名称：

  Ion-molecule reactions in a quadrupole ion trap as a probe of the gas-phase structure of metal complexes

  摘要：

  A method is described in which the coordination number in metal complexes can be determined using ion-molecule reactions in a quadrupole ion trap mass spectrometer. Complexes of first-row transition metals in the +2 oxidation state, including manganese through zinc, are electrosprayed, isolated in the ion trap and allowed to react with gases, The coordination number is ascertained by observing the reagent ligands that successfully react with the complex. It was generally observed that six-coordinate complexes are unreactive, five-coordinate complexes react with pyridine and ethylamine, four-coordinate complexes react with pyridine, ethylamine and ammonia and three-coordinate complexes react with all the reagent ligands studied, including water and methanol. The order of reactivity for a given complex reacting with tbe various reagent ligands is found to follow the order of the electron-donating ability of the reagent ligands. In addition, the effect of the metal center on the reactivity of the complexes in the gas phase is analogous to solution-phase trends; electronic structure strongly influences the gas-phase reactions. These results were then used to predict the complexation behavior of novel podand ligands for which condensed phase information is not available. The results indicate that ion-molecule chemistry in the gas phase may be useful in predicting the interactions between novel multidentate ligands and metals in solution. (C) 1998 John Wiley & Sons, Ltd.

  DOI：

  10.1002/(sici)1096-9888(199812)33:12<1209::aid-jms738>3.0.co;2-w
• 作为产物：
  描述：

  3-噻吩甲醛 、 三(2-氨基乙基)胺 以 甲醇 为溶剂， 以47%的产率得到N-[1-Thiophen-3-yl-meth-(Z)-ylidene]-N',N'-bis-(2-{[1-thiophen-3-yl-meth-(E)-ylidene]-amino}-ethyl)-ethane-1,2-diamine
  参考文献：
  名称：

  Ion-molecule reactions in a quadrupole ion trap as a probe of the gas-phase structure of metal complexes

  摘要：

  A method is described in which the coordination number in metal complexes can be determined using ion-molecule reactions in a quadrupole ion trap mass spectrometer. Complexes of first-row transition metals in the +2 oxidation state, including manganese through zinc, are electrosprayed, isolated in the ion trap and allowed to react with gases, The coordination number is ascertained by observing the reagent ligands that successfully react with the complex. It was generally observed that six-coordinate complexes are unreactive, five-coordinate complexes react with pyridine and ethylamine, four-coordinate complexes react with pyridine, ethylamine and ammonia and three-coordinate complexes react with all the reagent ligands studied, including water and methanol. The order of reactivity for a given complex reacting with tbe various reagent ligands is found to follow the order of the electron-donating ability of the reagent ligands. In addition, the effect of the metal center on the reactivity of the complexes in the gas phase is analogous to solution-phase trends; electronic structure strongly influences the gas-phase reactions. These results were then used to predict the complexation behavior of novel podand ligands for which condensed phase information is not available. The results indicate that ion-molecule chemistry in the gas phase may be useful in predicting the interactions between novel multidentate ligands and metals in solution. (C) 1998 John Wiley & Sons, Ltd.

  DOI：

  10.1002/(sici)1096-9888(199812)33:12<1209::aid-jms738>3.0.co;2-w

文献信息

• Ion-molecule reactions in a quadrupole ion trap as a probe of the gas-phase structure of metal complexes
  作者：Richard W. Vachet、Judith Ann R. Hartman、John H. Callahan

  DOI：10.1002/(sici)1096-9888(199812)33:12<1209::aid-jms738>3.0.co;2-w

  日期：1998.12

  A method is described in which the coordination number in metal complexes can be determined using ion-molecule reactions in a quadrupole ion trap mass spectrometer. Complexes of first-row transition metals in the +2 oxidation state, including manganese through zinc, are electrosprayed, isolated in the ion trap and allowed to react with gases, The coordination number is ascertained by observing the reagent ligands that successfully react with the complex. It was generally observed that six-coordinate complexes are unreactive, five-coordinate complexes react with pyridine and ethylamine, four-coordinate complexes react with pyridine, ethylamine and ammonia and three-coordinate complexes react with all the reagent ligands studied, including water and methanol. The order of reactivity for a given complex reacting with tbe various reagent ligands is found to follow the order of the electron-donating ability of the reagent ligands. In addition, the effect of the metal center on the reactivity of the complexes in the gas phase is analogous to solution-phase trends; electronic structure strongly influences the gas-phase reactions. These results were then used to predict the complexation behavior of novel podand ligands for which condensed phase information is not available. The results indicate that ion-molecule chemistry in the gas phase may be useful in predicting the interactions between novel multidentate ligands and metals in solution. (C) 1998 John Wiley & Sons, Ltd.