[H(C₃N₃(NH₂)₃)][CymCO₂].MeOH.H₂O | 1416229-06-5

• 英文名称: [H(C₃N₃(NH₂)₃)][CymCO₂].MeOH.H₂O
• CAS: 1416229-06-5
• 化学式: CH₄O*C₃H₆N₆*C₉H₅MnO₅*H₂O
• 分子量: 424.252
• InChiKey: OVJRGNOTUDYCDR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  甲醇 、 三聚氰胺 、 cymantrenecarboxylic acid 、 水 以95%的产率得到[H(C₃N₃(NH₂)₃)][CymCO₂].MeOH.H₂O
  参考文献：
  名称：

  Supramolecular interactions in the structures of carboxylate derivatives of cymantrene and single-charged cations

  摘要：

  The ability of cymantrenecarboxylate derivatives to form supramolecular structures has been studied for ten newly prepared derivatives of cymantrenecarboxylic acid (eta(5)-C5H4COOH)Mn(CO)(3) and two new derivatives of beta-cymantrenoylpropionic acid (eta(5)-C5H4CO(CH2)(2)COOH)Mn(CO)(3) with cations of alkaline metals and protonated polytopic nitrogen bases of various geometries. It has been shown that structures of this kind (two- and three-dimensional) are formed owing to specific properties of the cymantrene moiety, i.e., its ability to coordinate metal ions via CO groups (to form isocarbonyl bridges) and to form CO center dot center dot center dot H hydrogen bonds, but in most of the cases the type of the structure is determined by the cation. In case of Li cymantrenecarboxylate complex the formation of hexameric molecules having a cavity was found. The crystal and molecular structure of cymantrenecarboxylic acid has been described for the first time. (C) 2012 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2012.08.038