4-[2-[5-[[4-Chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4,5-dihydro-5-oxo-1-(4-sulfophenyl)-1H-pyrazole-3-carboxylic acid

93858-25-4

CAS Name

4-[2-[5-[[4-Chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4,5-dihydro-5-oxo-1-(4-sulfophenyl)-1H-pyrazole-3-carboxylic acid

Molecular Formula

C₂₅H₁₈ClN₉O₁₂S₃

Molecular Mass

768.11

Other Names and Identifiers

InChI

InChI=1S/C25H18ClN9O12S3/c26-23-29-24(27-12-2-1-3-16(10-12)49(42,43)44)31-25(30-23)28-13-4-9-18(50(45,46)47)17(11-13)32-33-19-20(22(37)38)34-35(21(19)36)14-5-7-15(8-6-14)48(39,40)41/h1-11,19H,(H,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,27,28,29,30,31)

InChIKey

InChIKey=QMKVGLRKOOGFPU-UHFFFAOYSA-N

SMILES

O=C1N(N=C(C(O)=O)C1N=NC2=C(S(=O)(=O)O)C=CC(NC=3N=C(NC4=CC(S(=O)(=O)O)=CC=C4)N=C(Cl)N3)=C2)C5=CC=C(S(=O)(=O)O)C=C5

Canonical SMILES

O=C(O)C1=NN(C(=O)C1N=NC2=CC(=CC=C2S(=O)(=O)O)NC3=NC(Cl)=NC(=N3)NC4=CC=CC(=C4)S(=O)(=O)O)C5=CC=C(C=C5)S(=O)(=O)O

Other Names for this Substance