(N,N-bis-2-(methylthio)ethyl-N-((6-neopentylamino-2-pyridyl)methylamine)Cd(ClO4)2 | 481012-64-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: (N,N-bis-2-(methylthio)ethyl-N-((6-neopentylamino-2-pyridyl)methylamine)Cd(ClO4)2
• 英文别名: (bmnpa)Cd(ClO4)2；6-[[bis(2-methylsulfanylethyl)amino]methyl]-N-(2,2-dimethylpropyl)pyridin-2-amine;cadmium(2+);diperchlorate
• CAS: 481012-64-0
• 化学式: C₁₇H₃₁CdCl₂N₃O₈S₂
• 分子量: 652.896
• InChiKey: ILTWJSALZWLLPR-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -5.45
• 重原子数：
  33
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  227
• 氢给体数：
  1
• 氢受体数：
  13

反应信息

• 作为反应物：
  描述：

  (N,N-bis-2-(methylthio)ethyl-N-((6-neopentylamino-2-pyridyl)methylamine)Cd(ClO4)2 、 水 在 n-BuLi 作用下， 以 正己烷 、 氘代乙腈 为溶剂， 生成 [((N,N-bis-2-(methylthio)ethyl-N-((6-neopentylamino-2-pyridyl)methylamine)Cd)2(μ-OH)2](ClO4)2*CH3CN
  参考文献：
  名称：

  Chemistry of a Binuclear Cadmium(II) Hydroxide Complex:  Formation from Water, CO₂ Reactivity, and Comparison to a Zinc Analog

  摘要：

  Treatment of the bmnpa (N,N-bis-2-(methylthio)ethyl-M((6-neopentylamino-2-pyridyl)methyl)amine) ligand with equimolar amounts of Cd(ClO4)(2).5H(2)O and Me4NCH.5H(2)O in CH3CN yielded the binuclear cadmium hydroxide complex [((bmnpa)Cd)(2)(mu-OH)(2)](ClO4)(2).CH3CN (1). Complex 1 may also be prepared (a) by treatment of a CH3CN solution of (bmnpa)Cd(ClO4)(2) (2) with 1 equiv of n-BuLi, followed by treatment with water or (b) from 2 in the presence of 1 equiv each of water and NEt3. The hydroxide derivative 1 is not produced from 2 and water in the absence of an added base. Complex 1 possesses a binuclear structure in the solid state with hydrogen-bonding and CH/pi interactions involving the bmnpa ligand. The overall structural features of 1 differ from the halide derivative [((bmnpa)Cd)(2)(mu-Cl)(2)](ClO4)(2) (3), particularly in that the Cd-2(mu-OH)(2) core of 1 is symmetric whereas the Cd-2(mu-Cl)(2) core of 3 is asymmetric. In acetonitrile solution, I behaves as a 1:2 electrolyte and retains a binuclear structure and secondary hydrogen-bonding and CH/pi interactions, whereas 3 is a 1:1 electrolyte, indicating formation of a mononuclear [(bmnpa)CdCl]ClO4 species in solution. Treatment of 1 with CO2 in anhydrous CH3CN yields the bridging carbonate complex [((bmnpa)Cd)(2)(mu-CO3)](ClO4)(2)-CH3CN (4). Treatment of a chemically similar zinc hydroxide complex, [((benpa)Zn)(2)(mu-OH)(2)](ClO4)(2) (benpa = N,N-bis-2-(ethylthio)ethyl-N-((6-neopentylamino-2-pyridyl)methyl)-amine, with CO2 also results in the formation of a carbonate derivative, [((benpa)Zn)(2)(mu-CO3)] (ClO4)(2) (5), albeit the coordination mode of the bridging carbonate moiety is different, Treatment of 4 with added water results in no reaction, whereas 5 under identical conditions will undergo reaction to yield the zinc hydroxide complex [((benpa)Zn)(2)(mu-OH)(2)](ClO4)(2).

  DOI：

  10.1021/ic0258072
• 作为产物：
  描述：

  cadmium(II) perchlorate hexahydrate 、 N,N-bis-2-(methylthio)ethyl-N-((6-neopentylamino-2-pyridyl)methyl)amine 以 乙腈 为溶剂， 以91%的产率得到(N,N-bis-2-(methylthio)ethyl-N-((6-neopentylamino-2-pyridyl)methylamine)Cd(ClO4)2
  参考文献：
  名称：

  Chemistry of a Binuclear Cadmium(II) Hydroxide Complex:  Formation from Water, CO₂ Reactivity, and Comparison to a Zinc Analog

  摘要：

  Treatment of the bmnpa (N,N-bis-2-(methylthio)ethyl-M((6-neopentylamino-2-pyridyl)methyl)amine) ligand with equimolar amounts of Cd(ClO4)(2).5H(2)O and Me4NCH.5H(2)O in CH3CN yielded the binuclear cadmium hydroxide complex [((bmnpa)Cd)(2)(mu-OH)(2)](ClO4)(2).CH3CN (1). Complex 1 may also be prepared (a) by treatment of a CH3CN solution of (bmnpa)Cd(ClO4)(2) (2) with 1 equiv of n-BuLi, followed by treatment with water or (b) from 2 in the presence of 1 equiv each of water and NEt3. The hydroxide derivative 1 is not produced from 2 and water in the absence of an added base. Complex 1 possesses a binuclear structure in the solid state with hydrogen-bonding and CH/pi interactions involving the bmnpa ligand. The overall structural features of 1 differ from the halide derivative [((bmnpa)Cd)(2)(mu-Cl)(2)](ClO4)(2) (3), particularly in that the Cd-2(mu-OH)(2) core of 1 is symmetric whereas the Cd-2(mu-Cl)(2) core of 3 is asymmetric. In acetonitrile solution, I behaves as a 1:2 electrolyte and retains a binuclear structure and secondary hydrogen-bonding and CH/pi interactions, whereas 3 is a 1:1 electrolyte, indicating formation of a mononuclear [(bmnpa)CdCl]ClO4 species in solution. Treatment of 1 with CO2 in anhydrous CH3CN yields the bridging carbonate complex [((bmnpa)Cd)(2)(mu-CO3)](ClO4)(2)-CH3CN (4). Treatment of a chemically similar zinc hydroxide complex, [((benpa)Zn)(2)(mu-OH)(2)](ClO4)(2) (benpa = N,N-bis-2-(ethylthio)ethyl-N-((6-neopentylamino-2-pyridyl)methyl)-amine, with CO2 also results in the formation of a carbonate derivative, [((benpa)Zn)(2)(mu-CO3)] (ClO4)(2) (5), albeit the coordination mode of the bridging carbonate moiety is different, Treatment of 4 with added water results in no reaction, whereas 5 under identical conditions will undergo reaction to yield the zinc hydroxide complex [((benpa)Zn)(2)(mu-OH)(2)](ClO4)(2).

  DOI：

  10.1021/ic0258072