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Substance Name: Nitrobenzothiazolium-p-toluenesulfonate
RN: 23779-67-1
InChIKey: IIJWCQGFEIXXJD-UHFFFAOYSA-M

Molecular Formula

  • C25-H19-Cl-N3-O2-S.C7-H7-O3-S

Molecular Weight

  • 632.158
 
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Names and Synonyms

Results Name

  • Nitrobenzothiazolium-p-toluenesulfonate

Synonyms

  • 5-Chloro-3-methyl-2-(2-(1-methyl-2-phenyl-1H-indol-3-yl)ethenyl)-6-nitrobenzothiazolium salt with 4-methylbenzenesulfonic acid (1:1)
  • Nitrobenzothiazolium-p-toluenesulfonate

Systematic Name

  • Benzothiazolium, 5-chloro-3-methyl-2-(2-(1-methyl-2-phenyl-1H-indol-3-yl)ethenyl)-6-nitro-, salt with 4-methylbenzenesulfonic acid (1:1)

Registry Numbers

CAS Registry Number

  • 23779-67-1

System Generated Number

  • 0023779671

Molecular Formulas

Molecular Formula

  • C25-H19-Cl-N3-O2-S.C7-H7-O3-S

Molecular Formula Fragments

  • C25-H19-Cl-N3-O2-S
  • C7-H7-O3-S
  • COMPONENT

Structure Descriptors

InChI

1S/C25H19ClN3O2S.C7H8O3S/c1-27-22-14-19(26)21(29(30)31)15-23(22)32-24(27)13-12-18-17-10-6-7-11-20(17)28(2)25(18)16-8-4-3-5-9-16;1-6-2-4-7(5-3-6)11(8,9)10/h3-15H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1

InChIKey

IIJWCQGFEIXXJD-UHFFFAOYSA-M

Smiles

s1c(\C=C\c2c(c3ccccc3)n(c3ccccc23)C)[n+](C)c2c1cc(c(Cl)c2)[N+](=O)[O-].[O-]S(=O)(=O)c1ccc(cc1)C