当前位置: 首页 » 资料 » 化学物质数据库 » (2Z)-4,,4-dimethyl-3-oxo-2-[(5Z)-4-oxo-5-(pyridin-1-ium-4-ylmethylide

(2Z)-4,,4-dimethyl-3-oxo-2-[(5Z)-4-oxo-5-(pyridin-1-ium-4-ylmethylide

放大字体  缩小字体 更新日期:2018-11-23  浏览次数:1
摘 要: (2Z)-4,,4-dimethyl-3-oxo-2-[(5Z)-4-oxo-5-(pyridin-1-ium-4-ylmethylidene)-3-[2-,(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]pentanenitrile,Canonical SMILES: CC(C)(C)C(=O)C(=C1N(C(=O)C(=CC2=CC=[NH+]C=C2)S1)C3=CC=CC=C3C(F)(F)F)C#N,Isomeric SMILE
[Synonyms]

[Structure]
 (2Z)-4,,4-dimethyl-3-oxo-2-[(5Z)-4-oxo-5-(pyridin-1-ium-4-ylmethylide

[ Properties Computed from Structure]
Molecular Weight458.47607 [g/mol]
Molecular FormulaC23H19F3N3O2S+
XLogP6.307
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count4
Exact Mass458.115007
MonoIsotopic Mass458.115007
Topological Polar Surface Area75.3
Heavy Atom Count32
Formal Charge1
Complexity873
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count2
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (2Z)-4,
4-dimethyl-3-oxo-2-[(5Z)-4-oxo-5-(pyridin-1-ium-4-ylmethylidene)-3-[2-
(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]pentanenitrile
Canonical SMILES: CC(C)(C)C(=O)C(=C1N(C(=O)C(=CC2=CC=[NH+]C=C2)S1)C3=CC=CC=C3C(F)(F)F)C#N
Isomeric SMILES: CC(C)(C)C(=O)/C(=C\1/N(C(=O)/C(=C/C2=CC=[NH+]C=C2)/S1)C3=CC=CC=C3C(F)(F)
F)/C#N
InChI: InChI=1/C23H18F3N3O2S/c1-22(2,
3)19(30)15(13-27)21-29(17-7-5-4-6-16(17)23(24,
25)26)20(31)18(32-21)12-14-8-10-28-11-9-14/h4-12H,1-3H3/p+1/b18-12-,
21-15-/fC23H19F3N3O2S/h28H/q+1

 
本文导航:
  • (1) (2Z)-4,,4-dimethyl-3-oxo-2-[(5Z)-4-oxo-5-(pyridin-1-ium-4-ylmethylide
  • 下一篇:鳖甲
  • 上一篇:暂无
 
[ 资料搜索 ]  [ 加入收藏 ]  [ 告诉好友 ]  [ 打印本文 ]  [ 关闭窗口 ]

 

 
推荐图文
推荐资料
热门关注