| 1310825-03-6

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• CAS: 1310825-03-6
• 化学式: C₂H₆O*C₆H₁₈N₄*C₁₂H₁₈O₆
• 分子量: 450.576
• InChiKey: PKHJINNYXXGCPB-NXNLNBCESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.39
• 重原子数：
  31.0
• 可旋转键数：
  9.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.85
• 拓扑面积：
  213.43
• 氢给体数：
  7.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  乙醇 、 三(2-氨基乙基)胺 、 KEMP'S TRIACID 生成
  参考文献：
  名称：

  Crystals of the Kemp’s triacid salts – Part VI: Supramolecular architecture in the crystal of Kemp’s triacid with tris(2-aminoethyl)amine

  摘要：

  A complex crystal [H(3)KTA-TAEA-EA] is composed of triply deprotonated Kemp's triacid molecule (KTA(3-)), triply protonated tris(2-aminoethyl)amine (H(3)TAEA(3+)) molecule and one ethanol molecule (EA) as a solvate. The ring of the (KTA(3-)) trianion exhibits an uncommon twisted boat conformation with two carboxylic groups in the axial positions and one in the equatorial position. In the crystal each KTA(3-) trianion is hydrogen-bonded with four H3TAEA3+ molecules forming three-dimensional hydrogen-bonded network within the supramolecular complex. The ethanol molecules form a uncommon dimer bonded by very weak tandem hydrogen bonds. The IR spectrum of the crystal is consistent with the results obtained by the X-ray study and provides spectroscopic evidence for the crystal formation. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2011.04.005