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Substance Name: 4,4'-((2-Sulpho-1,4-phenylene)bis(imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(6-sulpho-3,1-phenylene)azo))bis(4,5-dihydro-5-oxo-1-(4-sulphophenyl)-1H-pyrazole-3-carboxylic) acid
RN: 84434-55-9
InChIKey: NJGRVENXYJERFL-YGZNCWGHSA-N

Molecular Formula

  • C44-H30-Cl2-N18-O21-S5

Molecular Weight

  • 1378.062
 
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Names and Synonyms

Synonym

  • EINECS 282-855-1

Systematic Name

  • 4,4'-((2-Sulpho-1,4-phenylene)bis(imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(6-sulpho-3,1-phenylene)azo))bis(4,5-dihydro-5-oxo-1-(4-sulphophenyl)-1H-pyrazole-3-carboxylic) acid

Registry Numbers

CAS Registry Number

  • 84434-55-9

System Generated Number

  • 0084434559

Structure Descriptors

InChI

1S/C44H30Cl2N18O21S5/c45-39-51-41(47-18-2-13-28(88(77,78)79)26(15-18)57-59-31-33(37(67)68)61-63(35(31)65)21-4-8-23(9-5-21)86(71,72)73)55-43(52-39)49-20-1-12-25(30(17-20)90(83,84)85)50-44-54-40(46)53-42(56-44)48-19-3-14-29(89(80,81)82)27(16-19)58-60-32-34(38(69)70)62-64(36(32)66)22-6-10-24(11-7-22)87(74,75)76/h1-17,31-32H,(H,67,68)(H,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H2,47,49,51,52,55)(H2,48,50,53,54,56)/b59-57+,60-58+

InChIKey

NJGRVENXYJERFL-YGZNCWGHSA-N

Smiles

OC(=O)C1=NN(C(=O)C1N=Nc2cc(Nc3nc(Cl)nc(Nc4ccc(Nc5nc(Cl)nc(Nc6ccc(c(c6)N=NC7C(=O)N(N=C7C(=O)O)c8ccc(cc8)S(=O)(=O)O)S(=O)(=O)O)n5)c(c4)S(=O)(=O)O)n3)ccc2S(=O)(=O)O)c9ccc(cc9)S(=O)(=O)O