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Substance Name: EINECS 251-349-2
RN: 33025-13-7
InChIKey: YDQMKTAXJXIQTB-WIQPLMEFSA-N

Molecular Formula

  • C51-H36-Cl2-N20-O25-S6

Molecular Weight

  • 1592.2624
 
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Names and Synonyms

Results Name

  • EINECS 251-349-2

Synonym

  • EINECS 251-349-2

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 33025-13-7

System Generated Number

  • 0033025137

Structure Descriptors

InChI

1S/C51H36Cl2N20O25S6/c52-45-60-47(64-49(62-45)56-23-13-25(17-31(15-23)101(87,88)89)66-68-37-39(43(76)77)70-72(41(37)74)27-3-7-29(8-4-27)99(81,82)83)54-21-1-11-33(35(19-21)103(93,94)95)58-51(80)59-34-12-2-22(20-36(34)104(96,97)98)55-48-61-46(53)63-50(65-48)57-24-14-26(18-32(16-24)102(90,91)92)67-69-38-40(44(78)79)71-73(42(38)75)28-5-9-30(10-6-28)100(84,85)86/h1-20,37-38H,(H,76,77)(H,78,79)(H2,58,59,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H2,54,56,60,62,64)(H2,55,57,61,63,65)/b68-66+,69-67+

InChIKey

YDQMKTAXJXIQTB-WIQPLMEFSA-N

Smiles

OC(=O)C1=NN(C(=O)C1N=Nc2cc(Nc3nc(Cl)nc(Nc4ccc(NC(=O)Nc5ccc(Nc6nc(Cl)nc(Nc7cc(cc(c7)S(=O)(=O)O)N=NC8C(=O)N(N=C8C(=O)O)c9ccc(cc9)S(=O)(=O)O)n6)cc5S(=O)(=O)O)c(c4)S(=O)(=O)O)n3)cc(c2)S(=O)(=O)O)c%10ccc(cc%10)S(=O)(=O)O