1,2-bis{[N,N-dimethyl-N-(acetate-1-yl)]ammonium-N-yl}ethane | 143567-94-6

• 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
• 英文名称: 1,2-bis{[N,N-dimethyl-N-(acetate-1-yl)]ammonium-N-yl}ethane
• 英文别名: (N,N,N',N'-tetramethylethylenediammonio)-N,N'-diacetate；N,N,N',N'-tetramethylethane-1,2-diammonioacetate；(-)OOCCH2N(+)Me2-(CH2)2-N(+)Me2CH2COO(-)；2-[2-[Carboxylatomethyl(dimethyl)azaniumyl]ethyl-dimethylazaniumyl]acetate
• CAS: 143567-94-6
• 化学式: C₁₀H₂₀N₂O₄
• 分子量: 232.28
• InChiKey: RXWRHHFCVYCIAB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  16
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  80.3
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1,2-bis{[N,N-dimethyl-N-(acetate-1-yl)]ammonium-N-yl}ethane 、 mercury dichloride 以 水 为溶剂， 生成 [(Hg₂(N,N,N',N'-tetramethylethane-1,2-diammonioacetate)Cl₄)n]
  参考文献：
  名称：

  柔性双甜菜碱的氯化汞（II）加合物：季氮原子之间不同聚亚甲基桥的影响

  摘要：

  三种汞（II）含有柔性双层甜菜碱和氯化物配体，[{汞络合物2（L 1）氯4 } Ñ ] 1，[{汞4（L 2）氯8 } Ñ ] 2和[{汞柱4（L 3）Cl 8 } n ] 3 [ – O 2 CCH 2 N + Me 2（CH 2）n N + Me 2 CH 2 CO2 – ; Ñ = 2 L 1，3升2或4升3 ]，已经制备并显示出具有由单晶X射线结构分析类似的聚合物结构。在每个络合物中，汞原子均以扭曲的T形方式被两个氯原子和一个羧基氧原子配位，另外弱的Hg⋯O或Hg⋯Cl键导致汞的六配位或五配位。和二维聚合物结构。由于每个柔性双甜菜碱中两个带正电荷的季氮原子之间亚甲基单元的数量不同，因此该络合物在金属-甜菜碱的摩尔比，晶体对称性和羧酸酯基团的连接方式方面表现出差异。配合物1和3结晶相同的斜空间群在p 2 1 / Ñ与Ž = 2，而2是单斜晶系，空间群Ç 2 ž = 2.在两个羧甲基基

  DOI：

  10.1039/dt9950000139
• 作为产物：
  描述：

  (2-ethoxy-2-oxo-ethyl)-[2-[(2-ethoxy-2-oxo-ethyl)dimethylammonio]ethyl]dimethylammonium dibromide 在 水 作用下， 以100%的产率得到1,2-bis{[N,N-dimethyl-N-(acetate-1-yl)]ammonium-N-yl}ethane
  参考文献：
  名称：

  Structural effect of synthetic zwitterionic cosolutes on the stability of DNA duplexes

  摘要：

  The molecular design of useful cosolutes for polymerase chain reaction (PCR), which is one of the most important techniques in molecular biology, plays a significant role in amplification of highly stable genome sequences because during PCR, strand dissociation sometimes fails due to high melting temperature. Here, we designed and synthesized eight new zwitterionic cosolutes derived from glycine betaine, a destabilizing reagent for GC-rich DNA duplexes, and systematically compared their ability to destabilize DNA duplexes and to amplify genome DNA by PCR. We found that introduction of n-butyl groups rather than methyl groups into the ammonium group reduced the melting temperature of DNA duplexes 11-fold more than what was observed for the scaffold cosolute, glycine betaine, and furthermore, the cosolute can amplify the stable genome sequence by PCR. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2007.10.060

文献信息

• Spectroscopic studies, molecular structure and hydrogen bonding in hydrates of Gemini betaines
  作者：Iwona Kowalczyk

  DOI：10.1016/j.molstruc.2010.03.066

  日期：2010.6

  Abstract In the present study, two flexible Gemini betaines are synthesized, N , N ′ - dicarboxymethyl- N , N , N ′, N ′-tetramethyl-1,3-propanediammonium trihydrate ( 1 ) and N , N ′ - dicarboxymethyl- N , N , N ′, N ′ - tetramethylethylenediammonium dihydrate ( 2 ). The effect of water molecules on the structure, conformation and hydrogen bonds of the Gemini compounds in solid state and solutions

  摘要 本研究合成了两种柔性 Gemini 甜菜碱，N , N ' - 二羧甲基-N , N , N ', N '-四甲基-1,3-丙二铵三水合物 ( 1 ) 和 N , N ' - 二羧甲基- N , N , N ', N ' - 四甲基亚乙基二铵二水合物 (2)。通过红外光谱、 1 H 和 13 C NMR 光谱和B3LYP 计算研究了水分子对Gemini 化合物在固态和溶液中的结构、构象和氢键的影响，并与X 射线衍射结果进行了比较。13 C 和 1 H 原子的筛选常数已通过 GIAO/B3LYP/6-31G(d,p) 方法计算和分析。实验 1 H 和 13 C 化学位移与计算的筛选常数之间的线性相关性证实了优化的几何形状。优化的键长，通过 B3LYP/6-31G(d,p) 方法计算的键角和扭转角已与 X 射线数据进行了比较。对最小能量几何结构进行力场计算。预测了振动波数和红外强度。
• Structural effect of synthetic zwitterionic cosolutes on the stability of DNA duplexes
  作者：Kazuya Koumoto、Hirofumi Ochiai、Naoki Sugimoto

  DOI：10.1016/j.tet.2007.10.060

  日期：2008.1

  The molecular design of useful cosolutes for polymerase chain reaction (PCR), which is one of the most important techniques in molecular biology, plays a significant role in amplification of highly stable genome sequences because during PCR, strand dissociation sometimes fails due to high melting temperature. Here, we designed and synthesized eight new zwitterionic cosolutes derived from glycine betaine, a destabilizing reagent for GC-rich DNA duplexes, and systematically compared their ability to destabilize DNA duplexes and to amplify genome DNA by PCR. We found that introduction of n-butyl groups rather than methyl groups into the ammonium group reduced the melting temperature of DNA duplexes 11-fold more than what was observed for the scaffold cosolute, glycine betaine, and furthermore, the cosolute can amplify the stable genome sequence by PCR. (c) 2007 Elsevier Ltd. All rights reserved.
• Mercury(II) chloride adducts of flexible double betaines: influence of different polymethylene bridges between the quaternary nitrogen atoms
  作者：De-Dong Wu、Thomas C. W. Mak

  DOI：10.1039/dt9950000139

  日期：——

  Three mercury(II) complexes containing flexible double betaines and chloride ligands, [Hg2(L1)Cl4}n]1, [Hg4(L2)Cl8}n]2 and [Hg4(L3)Cl8}n]3[–O2CCH2N+Me2(CH2)nN+Me2CH2CO2–; n= 2 L1, 3 L2 or 4 L3], have been prepared and shown to have similar polymeric structures by single-crystal X-ray structure analysis. In each complex the mercury atom is co-ordinated by two chloride atoms and a carboxylate oxygen

  三种汞（II）含有柔性双层甜菜碱和氯化物配体，[汞络合物2（L 1）氯4 } Ñ ] 1，[汞4（L 2）氯8 } Ñ ] 2和[汞柱4（L 3）Cl 8 } n ] 3 [ – O 2 CCH 2 N + Me 2（CH 2）n N + Me 2 CH 2 CO2 – ; Ñ = 2 L 1，3升2或4升3 ]，已经制备并显示出具有由单晶X射线结构分析类似的聚合物结构。在每个络合物中，汞原子均以扭曲的T形方式被两个氯原子和一个羧基氧原子配位，另外弱的Hg⋯O或Hg⋯Cl键导致汞的六配位或五配位。和二维聚合物结构。由于每个柔性双甜菜碱中两个带正电荷的季氮原子之间亚甲基单元的数量不同，因此该络合物在金属-甜菜碱的摩尔比，晶体对称性和羧酸酯基团的连接方式方面表现出差异。配合物1和3结晶相同的斜空间群在p 2 1 / Ñ与Ž = 2，而2是单斜晶系，空间群Ç 2 ž = 2.在两个羧甲基基