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Substance Name: Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis(5-(2-(4,5-dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-1H-pyrazol-4-yl)diazenyl)-, lithium salt, compd. with 2,2',2''-nitrilotris(ethanol) (1:?:?)
RN: 1078719-30-8
InChIKey: OCMUBIBDYOPZCS-FBAKYZJJSA-N

Classification Code

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

Molecular Formula

  • C34-H28-N8-O14-S4.x-C6-H15-N-O3.x-Li

Molecular Weight

  • 1057.0307
 
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Names and Synonyms

  • Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis(5-(2-(4,5-dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-1H-pyrazol-4-yl)diazenyl)-, lithium salt, compd. with 2,2',2''-nitrilotris(ethanol) (1:?:?)

Registry Numbers

CAS Registry Number

  • 1078719-30-8

System Generated Number

  • 1078719308

Structure Descriptors

InChI

1S/C34H28N8O14S4.C6H15NO3.Li/c1-19-31(33(43)41(39-19)25-9-13-27(14-10-25)57(45,46)47)37-35-23-7-5-21(29(17-23)59(51,52)53)3-4-22-6-8-24(18-30(22)60(54,55)56)36-38-32-20(2)40-42(34(32)44)26-11-15-28(16-12-26)58(48,49)50;8-4-1-7(2-5-9)3-6-10;/h3-18,31-32H,1-2H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);8-10H,1-6H2;/q;;+1/b4-3+,37-35+,38-36+;;

InChIKey

OCMUBIBDYOPZCS-FBAKYZJJSA-N

Smiles

[Li+].CC1=NN(C(=O)C1N=Nc2ccc(\C=C\c3ccc(cc3S(=O)(=O)O)N=NC4C(=NN(C4=O)c5ccc(cc5)S(=O)(=O)O)C)c(c2)S(=O)(=O)O)c6ccc(cc6)S(=O)(=O)O.OCCN(CCO)CCO