1H-Pyrazole-3-carboxylic acid, 4-[[4-[[4-chloro-6-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]azo]-4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, sodium salt

CAS Name

1H-Pyrazole-3-carboxylic acid, 4-[2-[4-[[4-chloro-6-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, sodium salt (1:?)

Molecular Formula

C₂₇H₂₂ClN₉O₁₅S₄.xNa

Other Names and Identifiers

InChI

InChI=1S/C27H22ClN9O15S4.Na/c28-25-31-26(29-14-1-6-17(7-2-14)53(41,42)12-11-52-56(49,50)51)33-27(32-25)30-15-3-10-19(20(13-15)55(46,47)48)34-35-21-22(24(39)40)36-37(23(21)38)16-4-8-18(9-5-16)54(43,44)45;/h1-10,13,21H,11-12H2,(H,39,40)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,29,30,31,32,33);

InChIKey

InChIKey=UPGHOZNSBTYIGT-UHFFFAOYSA-N

SMILES

O=C1N(N=C(C(O)=O)C1N=NC2=C(S(=O)(=O)O)C=C(NC=3N=C(NC4=CC=C(S(CCOS(=O)(=O)O)(=O)=O)C=C4)N=C(Cl)N3)C=C2)C5=CC=C(S(=O)(=O)O)C=C5.[Na]

Canonical SMILES

[Na].O=C(O)C1=NN(C(=O)C1N=NC2=CC=C(C=C2S(=O)(=O)O)NC=3N=C(Cl)N=C(N3)NC4=CC=C(C=C4)S(=O)(=O)CCOS(=O)(=O)O)C5=CC=C(C=C5)S(=O)(=O)O

Other Names for this Substance