3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylpropan-1-aminium 2,4,6-trinitrophenolate | 96770-86-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 二苯并环庚烯
• 英文名称: 3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylpropan-1-aminium 2,4,6-trinitrophenolate
• CAS: 96770-86-4
• 化学式: C₆H₃N₃O₇*C₂₀H₂₃N
• 分子量: 506.515
• InChiKey: KZHIYZQZDGBRKS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.29
• 重原子数：
  37.0
• 可旋转键数：
  6.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  152.89
• 氢给体数：
  1.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  盐酸阿米替林 、 苦味酸 以 水 为溶剂， 生成 3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylpropan-1-aminium 2,4,6-trinitrophenolate
  参考文献：
  名称：

  Amitriptylinium picrate: conformational disorder

  摘要：

  In the structure of the title salt [systematic name: 3-(10,11-dihydro- 5H-dibenzo[a, d][7] annulen-5-ylidene)-N,N-dimethylpropan-1- aminium 2,4,6-trinitrophenolate] of a tricyclic antidepressant, C20H24N+center dot C6H2N3O7-, the dimethylaminopropyl subunit possesses a classical static conformational disorder. The central cycloheptadiene ring adopts a bent conformation that is intermediate between boat and chair forms, leading to a butter fly shape for the hetero-tricyclic moiety. In a complementary fashion, donors from amitriptyline and acceptors from picrate form intermolecular C-H center dot center dot center dot O hydrogen bonds and N-H center dot center dot center dot O salt bridges. These hydrogen bonds cluster amitriptyline and picrate ions into a closed R-4(4)(36) heterotetramer, whereas intermolecular C-H center dot center dot center dot pi interactions between amitriptyline ions cluster them into homo-dimers. Significant pi-pi stacking interactions are also observed between aromatic rings of amitriptyline and picrate, and these, combined with the C-H center dot center dot center dot pi interactions, associate molecules into linear arrays along the [1(1) over bar 1] direction.

  DOI：

  10.1107/s0108270107037468