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Substance Name: 4-((4-((6-(3-(tert-Butyl)phenoxy)-4-chloro-1,3,5-triazin-2-yl)amino)-2-sulphophenyl)azo)-4,5-dihydro-5-oxo-1-(4-sulphophenyl)-1H-pyrazole-3-carboxylic acid
RN: 94042-71-4
InChIKey: BHGNFXPZZLKIDV-ULDVOPSXSA-N

Molecular Formula

  • C29-H25-Cl-N8-O10-S2

Molecular Weight

  • 745.1475
 
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Names and Synonyms

Synonym

  • EINECS 301-736-8

Systematic Name

  • 4-((4-((6-(3-(tert-Butyl)phenoxy)-4-chloro-1,3,5-triazin-2-yl)amino)-2-sulphophenyl)azo)-4,5-dihydro-5-oxo-1-(4-sulphophenyl)-1H-pyrazole-3-carboxylic acid

Registry Numbers

CAS Registry Number

  • 94042-71-4

System Generated Number

  • 0094042714

Structure Descriptors

InChI

1S/C29H25ClN8O10S2/c1-29(2,3)15-5-4-6-18(13-15)48-28-33-26(30)32-27(34-28)31-16-7-12-20(21(14-16)50(45,46)47)35-36-22-23(25(40)41)37-38(24(22)39)17-8-10-19(11-9-17)49(42,43)44/h4-14,22H,1-3H3,(H,40,41)(H,42,43,44)(H,45,46,47)(H,31,32,33,34)/b36-35+

InChIKey

BHGNFXPZZLKIDV-ULDVOPSXSA-N

Smiles

C1(=NN(C(=O)C1/N=N/c1c(S(=O)(=O)O)cc(Nc2nc(nc(n2)Cl)Oc2cc(C(C)(C)C)ccc2)cc1)c1ccc(S(=O)(=O)O)cc1)C(=O)O