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Substance Name: Benzoic acid, 2-(2-(1-(4-(2-(4-((4-((4-(2-(4-(4-(2-(2-carboxyphenyl)diazenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-2-sulfophenyl)ethenyl)-3-sulfophenyl)amino)-6-(phenylamino)-1,3,5-triazin-2-yl)amino)-2-sulfophenyl)ethenyl)-3-sulfophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl)diazenyl)-5-sulfo-, sodium salt (1:5)
RN: 84215-62-3
InChIKey: DHYZRWPUMBSQRA-NXWDUBSCSA-N

Classification Code

  • TSCA Flag P (a Commenced PMN (Premanufacture Notice) Substance)

Molecular Formula

  • C59-H46-N14-O21-S5.5Na

Molecular Weight

  • 1562.3694
 
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Names and Synonyms

  • Benzoic acid, 2-((1-(4-(2-(4-((4-((4-(2-(4-(4-((2-carboxyphenyl)azo)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-2-sulfophenyl)ethenyl)-3-sulfophenyl)amino)-6-(phenylamino)-1,3,5-triazin-2-yl)amino)-2-sulfophenyl)ethenyl)-3-sulfophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl)azo)-5-sulfo-, pentasodium salt
  • Benzoic acid, 2-(2-(1-(4-(2-(4-((4-((4-(2-(4-(4-(2-(2-carboxyphenyl)diazenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-2-sulfophenyl)ethenyl)-3-sulfophenyl)amino)-6-(phenylamino)-1,3,5-triazin-2-yl)amino)-2-sulfophenyl)ethenyl)-3-sulfophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl)diazenyl)-5-sulfo-, sodium salt (1:5)

Registry Numbers

CAS Registry Number

  • 84215-62-3

System Generated Number

  • 0084215623

Molecular Formulas

Molecular Formula

  • C59-H46-N14-O21-S5.5Na

Molecular Formula Fragments

  • C59-H46-N14-O21-S5
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C59H46N14O21S5.5Na/c1-31-51(68-66-45-11-7-6-10-43(45)55(76)77)53(74)72(70-31)40-22-18-35(49(28-40)98(89,90)91)14-12-33-16-20-38(26-47(33)96(83,84)85)61-58-63-57(60-37-8-4-3-5-9-37)64-59(65-58)62-39-21-17-34(48(27-39)97(86,87)88)13-15-36-19-23-41(29-50(36)99(92,93)94)73-54(75)52(32(2)71-73)69-67-46-25-24-42(95(80,81)82)30-44(46)56(78)79;;;;;/h3-30,51-52H,1-2H3,(H,76,77)(H,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H3,60,61,62,63,64,65);;;;;/q;5*+1/b14-12+,15-13+,68-66+,69-67+;;;;;

InChIKey

DHYZRWPUMBSQRA-NXWDUBSCSA-N

Smiles

[Na+].[Na+].[Na+].[Na+].[Na+].CC1=NN(C(=O)C1N=Nc2ccccc2C(=O)O)c3ccc(\C=C\c4ccc(Nc5nc(Nc6ccccc6)nc(Nc7ccc(\C=C\c8ccc(cc8S(=O)(=O)O)N9N=C(C)C(N=Nc%10ccc(cc%10C(=O)O)S(=O)(=O)O)C9=O)c(c7)S(=O)(=O)O)n5)cc4S(=O)(=O)O)c(c3)S(=O)(=O)O