120528-73-6 ((4-[2-[5,5-Dimethyl-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline;perchlorate)

CAS号:
120528-73-6
英文名称:
4-[2-[5,5-Dimethyl-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline;perchlorate
分子式:
C27H31ClN2O4S
分子量:
515.064045190811

4-[2-[5,5-Dimethyl-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline;perchlorate(120528-73-6)名称与标识符

名称

英文别名:
2-{6[-(4-Dimethylaminophenyl)-2,4-neopentenylene]-1,3,5-hexatrienyl}-3-methylbenzthiazoliumperchlorate;4-[2-[5,5-dimethyl-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline,perchlorate;STYRYL 9M;Benzothiazolium, 2-[[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethyl-2-cyclohexen-1-ylidene]methyl]-3-methyl-, perchlorate (1:1);2-((E)-(3-((E)-4-(dimethylamino)styryl)-5,5-dimethylcyclohex-2-en-1-ylidene)methyl)-3-methylbenzo[d]thiazol-3-ium perchlorate;4-[2-[5,5-Dimethyl-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline;perchlorate;

标识符

InChIKey:
WINDFZFRGKJPEJ-UHFFFAOYSA-N
Inchi:
1S/C27H31N2S.ClO4/c1-27(2)18-21(11-10-20-12-14-23(15-13-20)28(3)4)16-22(19-27)17-26-29(5)24-8-6-7-9-25(24)30-26;2-1(3,4)5/h6-17H,18-19H2,1-5H3;/q+1;-1
SMILES:
[Cl+3]([O-])([O-])([O-])[O-].S1C2C=CC=CC=2[N+](C)=C1C=C1C=C(C=CC2C=CC(=CC=2)N(C)C)CC(C)(C)C1

4-[2-[5,5-Dimethyl-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline;perchlorate(120528-73-6)物化性质

计算特性

  • 氢键供体数量 : 0
  • 氢键受体数量 : 6
  • 可旋转化学键数量 : 4
  • 重原子数量 : 35
  • 复杂度 : 777
  • 拓扑分子极性表面积 : 110

4-[2-[5,5-Dimethyl-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline;perchlorate(120528-73-6)相关文献