1,6-hexanediammonium | 19513-37-2

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 1,6-hexanediammonium
• 英文别名: 1,6-hexyldiammonium；1,6-hexanediamine；hexamethylene diammonium；hexane-1,6-diamine; diprotonated form；1,6-hexanediamine dication；6-Aminohexylazanium
• CAS: 19513-37-2
• 化学式: C₆H₁₈N₂
• 分子量: 118.222
• InChiKey: NAQMVNRVTILPCV-UHFFFAOYSA-O

计算性质

• 辛醇/水分配系数(LogP)：
  -0.2
• 重原子数：
  8
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  53.7
• 氢给体数：
  2
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  草酸 、 1,6-hexanediammonium 以 乙醇 为溶剂， 反应 1.0h， 以84%的产率得到1,6-hexyldi(ammonium hydrogen oxalate)
  参考文献：
  名称：

  Dimensional effects of organic anion templates in modulating the assembly of water clusters in cucurbit[6]uril supramolecular systems

  摘要：

  Two new supramolecular architectures {(HC2O4)(2)(2-)[C6H18N22+ subset of C36H36N24O12]}center dot 12H(2)O (1) and {(C6H5SO3)(2)(2-)[C6H18N22+ subset of C36H36N24O12])center dot 12H(2)O (2) were synthesized and characterized by single crystal X-ray diffraction, thermogravimetric analysis and X-ray powder diffraction. Compound 1 contains infinite two dimensional (2D) L18(8)14(8)8(4) type anion-water aggregates [(HC2O4)(4) (H2O)(22)](4-) and results in the construction of sandwich-like three dimensional (3D) networks. In compound 2, honeycomb-like three dimensional (3D) networks are fabricated by one dimensional (1D) "W"-like T5(0)A2 type anion-water clusters [(C6H5SO3)(H2O)(6)](-). These results indicate that anionic groups play a crucial role in modulating the structures of water clusters with their spatial structure and binding sites. In these two structures, the majority of interactions are O center dot center dot center dot H and H center dot center dot center dot H interactions on the Hirshfeld surface, which means that hydrogen bonding and hydrophobic interactions are the dominate drive forces in forming these supramolecular systems. (C) 2016 Chinese Chemical Society and Institute of Materia Medica, Chinese Academy of Medical Sciences. Published by Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.cclet.2015.12.003

文献信息

• Extended and Contorted Conformations of Alkanediammonium Ions in Symmetrical α,α′,δ,δ′-Tetramethylcucurbit[6]uril Cavity
  作者：Bo Yang、Li-Mei Zheng、Zhong-Zheng Gao、Xin Xiao、Qian-Jiang Zhu、Sai-Feng Xue、Zhu Tao、Jing-Xin Liu、Gang Wei

  DOI：10.1021/jo502255x

  日期：2014.11.21

  Binding interactions between symmetrical α,α′,δ,δ′-tetramethylcucurbit[6]uril (TMeQ[6]) and a series of alkyldiammonium ions in aqueous solution and in the solid state were investigated by 1H NMR spectroscopy, MALDI-TOF mass spectrometry, X-ray crystallography, and isothermal titration calorimetry (ITC). Their 1H NMR spectra reveal that the actual binding behaviors vary depending upon the alkyl chain

  通过1 H NMR光谱，MALDI-TOF研究了对称的α，α'，δ，δ'-四甲基葫芦[6]尿素（TMeQ [6]）与一系列烷基二铵离子在水溶液中和固态时的结合相互作用质谱，X射线晶体学和等温滴定热量法（ITC）。他们的11 H NMR光谱表明，实际的结合行为根据烷基链的长度而变化。他们的单晶X射线衍射分析表明，来宾1,2-乙烷二铵位于TMeQ [6]门的外部，而其他四个烷基二铵来宾可以容纳在TMeQ [6]腔中，形成1：1夹杂物复合体。最重要的是，长链烷基二铵（1,8-辛烷二铵和1,10-癸二铵）在TMeQ [6]腔内结合时具有扭曲的构象。另外，ITC实验表明，烷基二铵客体与TMeQ [6]的络合主要是由焓驱动的，这得益于离子-偶极相互作用。
• Molecular Mousetraps: Gas-Phase Studies of the Covalent Coupling of Noncovalent Complexes Initiated by Reactive Carbenes Formed by Controlled Activation of Diazo Precursors
  作者：Ryan R. Julian、Jeremy A. May、Brian M. Stoltz、J. L. Beauchamp

  DOI：10.1002/anie.200390258

  日期：2003.3.3
• Dimensional effects of organic anion templates in modulating the assembly of water clusters in cucurbit[6]uril supramolecular systems
  作者：Bo Li、Xu-Zhuo Sun

  DOI：10.1016/j.cclet.2015.12.003

  日期：2016.3

  Two new supramolecular architectures (HC2O4)(2)(2-)[C6H18N22+ subset of C36H36N24O12]}center dot 12H(2)O (1) and (C6H5SO3)(2)(2-)[C6H18N22+ subset of C36H36N24O12])center dot 12H(2)O (2) were synthesized and characterized by single crystal X-ray diffraction, thermogravimetric analysis and X-ray powder diffraction. Compound 1 contains infinite two dimensional (2D) L18(8)14(8)8(4) type anion-water aggregates [(HC2O4)(4) (H2O)(22)](4-) and results in the construction of sandwich-like three dimensional (3D) networks. In compound 2, honeycomb-like three dimensional (3D) networks are fabricated by one dimensional (1D) "W"-like T5(0)A2 type anion-water clusters [(C6H5SO3)(H2O)(6)](-). These results indicate that anionic groups play a crucial role in modulating the structures of water clusters with their spatial structure and binding sites. In these two structures, the majority of interactions are O center dot center dot center dot H and H center dot center dot center dot H interactions on the Hirshfeld surface, which means that hydrogen bonding and hydrophobic interactions are the dominate drive forces in forming these supramolecular systems. (C) 2016 Chinese Chemical Society and Institute of Materia Medica, Chinese Academy of Medical Sciences. Published by Elsevier B.V. All rights reserved.