Benzenesulfonic acid, 2-[[5-amino-3-methyl-1-(3-sulfophenyl)-1H-pyrazol-4-yl]azo]-, 1,1′-[(1-methylethylidene)di-4,1-phenylene] ester, sodium salt

CAS Name

Benzenesulfonic acid, 2-[[5-amino-3-methyl-1-(3-sulfophenyl)-1H-pyrazol-4-yl]azo]-, 1,1′-[(1-methylethylidene)di-4,1-phenylene] ester, sodium salt

Molecular Formula

C₄₇H₄₂N₁₀O₁₂S₄.xNa

Other Names and Identifiers

InChI

InChI=1S/C47H42N10O12S4.Na/c1-29-43(45(48)56(54-29)33-11-9-13-37(27-33)70(58,59)60)52-50-39-15-5-7-17-41(39)72(64,65)68-35-23-19-31(20-24-35)47(3,4)32-21-25-36(26-22-32)69-73(66,67)42-18-8-6-16-40(42)51-53-44-30(2)55-57(46(44)49)34-12-10-14-38(28-34)71(61,62)63;/h5-28H,48-49H2,1-4H3,(H,58,59,60)(H,61,62,63);

InChIKey

InChIKey=WUSGKVJRJUXFJJ-UHFFFAOYSA-N

SMILES

NC=1N(N=C(C)C1N=NC2=C(S(OC3=CC=C(C(C)(C)C4=CC=C(OS(=O)(=O)C5=C(N=NC6=C(N)N(N=C6C)C7=CC(S(=O)(=O)O)=CC=C7)C=CC=C5)C=C4)C=C3)(=O)=O)C=CC=C2)C8=CC(S(=O)(=O)O)=CC=C8.[Na]

Canonical SMILES

[Na].O=S(=O)(O)C=1C=CC=C(C1)N2N=C(C(N=NC=3C=CC=CC3S(=O)(=O)OC4=CC=C(C=C4)C(C5=CC=C(OS(=O)(=O)C=6C=CC=CC6N=NC=7C(=NN(C8=CC=CC(=C8)S(=O)(=O)O)C7N)C)C=C5)(C)C)=C2N)C

Other Names for this Substance