aluminum 4-[[3-carboxy-5-oxidanylidene-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate

Systemtic Name: aluminum 4-[[3-carboxy-5-oxidanylidene-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate Openeye Name: aluminum 4-[[3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]azo]benzenesulfonate CAS Name: aluminum 4-[[3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]azo]benzenesulfonate IUPAC Name: aluminum 4-[[3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate Traditional Name: aluminum 4-[[3-carboxy-5-keto-1-(4-sulfophenyl)-2-pyrazolin-4-yl]azo]besylate Formula: C48H33AlN12O27S6 MolecularWeight: 1429.211358

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C(=O)O)S(=O)(=O)[O-].C1=CC(=CC=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C(=O)O)S(=O)(=O)[O-].C1=CC(=CC=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C(=O)O)S(=O)(=O)[O-].[Al+3]

Isomeric SMILES

C1=CC(=CC=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C(=O)O)S(=O)(=O)[O-].C1=CC(=CC=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C(=O)O)S(=O)(=O)[O-].C1=CC(=CC=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C(=O)O)S(=O)(=O)[O-].[Al+3]

InChI

InChI=1S/3C16H12N4O9S2.Al/c3*21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;/h3*1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29);/q;;;+3/p-3