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Substance Name: 9-(2-Carboxyphenyl)-3,6-bis((2-ethyl-6-methyl-4-((5-methyl-1H-imidazol-4-yl)methyl)phenyl)amino)xanthylium sulphamate
RN: 85030-36-0
InChIKey: MXLYOAIDUHQBGQ-UAZOMBEESA-N

Molecular Formula

  • C48-H47-N6-O3.H2-N-O3-S

Molecular Weight

  • 852.0241
 
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Names and Synonyms

Synonym

  • EINECS 285-160-1

Systematic Name

  • 9-(2-Carboxyphenyl)-3,6-bis((2-ethyl-6-methyl-4-((5-methyl-1H-imidazol-4-yl)methyl)phenyl)amino)xanthylium sulphamate

Registry Numbers

CAS Registry Number

  • 85030-36-0

System Generated Number

  • 0085030360

Molecular Formulas

Molecular Formula

  • C48-H47-N6-O3.H2-N-O3-S

Molecular Formula Fragments

  • C48-H47-N6-O3
  • COMPONENT
  • H2-N-O3-S

Structure Descriptors

InChI

1S/C48H46N6O3.H3NO3S/c1-7-33-19-31(21-41-29(5)49-25-51-41)17-27(3)46(33)53-35-13-15-39-43(23-35)57-44-24-36(14-16-40(44)45(39)37-11-9-10-12-38(37)48(55)56)54-47-28(4)18-32(20-34(47)8-2)22-42-30(6)50-26-52-42;1-5(2,3)4/h9-20,23-26,53H,7-8,21-22H2,1-6H3,(H,49,51)(H,50,52)(H,55,56);(H3,1,2,3,4)/b54-36+;

InChIKey

MXLYOAIDUHQBGQ-UAZOMBEESA-N

Smiles

CCc1cc(cc(c1Nc2ccc3c(c2)oc-4c/c(=N/c5c(cc(cc5CC)Cc6c([nH]cn6)C)C)/ccc4c3c7ccccc7C(=O)O)C)Cc8c([nH]cn8)C.NS(=O)(=O)O