Ethanamine, N,N-diethyl-, compd. with 4-[3-[3-carboxy-5-hydroxy-1-(4-sulfophenyl)-1H-pyrazol-4-yl]-2-propenylidene]-4,5-dihydro-5-oxo-1-(4-sulfophenyl)-1H-pyrazole-3-carboxylic acid sodium salt

90066-12-9

CAS Name

1H-Pyrazole-3-carboxylic acid, 4-[3-[3-carboxy-5-hydroxy-1-(4-sulfophenyl)-1H-pyrazol-4-yl]-2-propen-1-ylidene]-4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, sodium salt, compd. with N,N-diethylethanamine (1:?:?)

Molecular Formula

C₂₃H₁₆N₄O₁₂S₂.xC₆H₁₅N.xNa

Other Names and Identifiers

InChI

InChI=1S/C23H16N4O12S2.C6H15N.Na/c28-20-16(18(22(30)31)24-26(20)12-4-8-14(9-5-12)40(34,35)36)2-1-3-17-19(23(32)33)25-27(21(17)29)13-6-10-15(11-7-13)41(37,38)39;1-4-7(5-2)6-3;/h1-11,28H,(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,39);4-6H2,1-3H3;

InChIKey

InChIKey=AQOVYQDRTQFMMK-UHFFFAOYSA-N

SMILES

O=C1N(N=C(C(O)=O)C1=CC=CC=2C(C(O)=O)=NN(C2O)C3=CC=C(S(=O)(=O)O)C=C3)C4=CC=C(S(=O)(=O)O)C=C4.N(CC)(CC)CC.[Na]

Canonical SMILES

[Na].O=C(O)C1=NN(C(=O)C1=CC=CC2=C(O)N(N=C2C(=O)O)C3=CC=C(C=C3)S(=O)(=O)O)C4=CC=C(C=C4)S(=O)(=O)O.N(CC)(CC)CC

Other Names for this Substance