olefinic double betaine hexahydrate | 128191-78-6

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: olefinic double betaine hexahydrate
• CAS: 128191-78-6
• 化学式: C₁₈H₂₀N₄O₄*6H₂O
• 分子量: 464.473
• InChiKey: YTOIJQYSDBWLCK-YFKNTREVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -3.11
• 重原子数：
  27.0
• 可旋转键数：
  6.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  126.0
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  olefinic double betaine hexahydrate 、 cadmium(II) chloride 以 水 为溶剂， 生成 catena-poly[[(diaquacadmium)-di-μ-chloro-(diethanolcadmium)-di-μ-chloro-(diaquacadmium)-di-μ-chloro] cis-bis(4-dimethylamino-1-pyridino)butenedioate monohydrate]
  参考文献：
  名称：

  Cadmium(II) Chloride Adduct with an Olefinic Double Betaine: catena-Poly[tetraaquadiethanoltris[dichlorocadmium(II)] cis-bis(4-dimethylamino-1-pyridinio)butenedioate hydrate]

  摘要：

  The structure of a cadmium(II) chloride adduct with an olefinic double betaine {systematic name: catena-poly[[(diaquacadmium)-di-mu-chloro-(diethanalcadmium)-di-mu-chloro-(diaquacadmium)-di-mu-chloro] cis-bis(4-di-methylamino-1-pyridinio)butenedioate monohydrate]}, [(CdCl2)(3)(C2H6O)(2)(H2O)(4)](n).n(C18H20N4O4).nH(2)O, is based on an infinite zigzag chain consisting of a series of corner-sharing CdCl2 quadrilaterals with aqua or ethanol ligands around each Cd-II atom, forming a CdCl4O2 octahedral coordination polyhedron. The olefinic double e has no association with the metal atoms, being bound to the aqua and ethanol ligands in the chain and to the lattice water molecule by hydrogen bonding.

  DOI：

  10.1107/s0108270195011760