N,N-bis-(3-phthalimidopropyl)-N-(2-hydroxyethyl)-N-propylammonium nitrate | 1030374-25-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异吲哚及其衍生物
• 英文名称: N,N-bis-(3-phthalimidopropyl)-N-(2-hydroxyethyl)-N-propylammonium nitrate
• CAS: 1030374-25-4
• 化学式: C₂₇H₃₂N₃O₅*NO₃
• 分子量: 540.573
• InChiKey: DVJAODJDORYBFV-UHFFFAOYSA-N

反应信息

• 作为产物：
  描述：

  N,N-bis-(3-phthalimidopropyl)-N-(2-hydroxyethyl)-N-propylammonium chloride 在 silver nitrate 作用下， 以 乙醇 为溶剂， 生成 N,N-bis-(3-phthalimidopropyl)-N-(2-hydroxyethyl)-N-propylammonium nitrate
  参考文献：
  名称：

  Spectroscopic characterization and single molecule structures of N,N-bis-(3-phthalimidopropyl)-N-(2-hydroxyethyl)-N-propylammonium salts and their hydrates

  摘要：

  N,N-Bis-(3-phthalimidopropyl)-N-(2-hydroxyethyl)-N-propylammonium salts and their hydrates have been characterized by FTIR, Raman and NMR spectroscopy. Also B3LYP and PM5 calculations have been carried out. The optimized bond lengths, bond angles and torsion angles calculated by B3LYP/6-31G(d,p) approach have been compared with the spectroscopic data. The screening constants for C-13 and H-1 atoms have been calculated by the G1AO/B3LYP/6-31G(d,p) approach and analyzed. Linear correlations between the experimental H-1 and C-13 chemical shifts and the computed screening constants confirm the optimized geometry. (C) 2007 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2007.08.005