(E)-4-((anthracen-9-ylmethylene)amino)-N-carbamimidoylbenzene sulfonamide | 1325727-20-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 蒽
• 英文名称: (E)-4-((anthracen-9-ylmethylene)amino)-N-carbamimidoylbenzene sulfonamide
• CAS: 1325727-20-5
• 化学式: C₂₂H₁₈N₄O₂S
• 分子量: 402.477
• InChiKey: UNOUCIULIKQLOC-AFUMVMLFSA-N

物化性质

• 沸点：
  658.1±57.0 °C(Predicted)
• 密度：
  1.36±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.92
• 重原子数：
  29.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  108.4
• 氢给体数：
  3.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  9-蒽甲醛 、 磺胺脒 以 乙醇 为溶剂， 反应 3.0h， 以72%的产率得到(E)-4-((anthracen-9-ylmethylene)amino)-N-carbamimidoylbenzene sulfonamide
  参考文献：
  名称：

  FT-IR, FT-Raman spectroscopy and computational study of (E)-4-((anthracen-9-ylmethylene)amino)-N-carbamimidoylbenzene sulfonamide

  摘要：

  The infrared and Raman spectra of (E)-4-((anthracen-9-ylmethylene)amino)-N-carbamimidoylbenzene sulfonamide have been recorded and analysed. Geometry and harmonic vibrational wavenumbers were calculated theoretically using Gaussian03 set of quantum chemistry codes. The data obtained from vibrational wavenumber calculations are used to assign vibrational bands found in infrared and Raman spectra of the studied molecule. The red-shift of the NH stretching band in the infrared spectrum from the computed wavenuinber indicates the weakening of the NH bond. The NH stretching band has split into a doublet in the IR spectrum owing to the Davydov coupling between neighbouring units. The geometrical parameters of the title compound are in agreement with the reported similar derivatives. The calculated first hyperpolarizability is comparable with the reported value of similar structures and may be an attractive object for further studies on non-linear optics. The important thermodynamical parameters are also reported. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2011.05.015