dialuminum 2,5-bis(chloranyl)-4-[3-methyl-5-oxidanylidene-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]benzenesulfonate

Systemtic Name: dialuminum 2,5-bis(chloranyl)-4-[3-methyl-5-oxidanylidene-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]benzenesulfonate Openeye Name: dialuminum 2,5-dichloro-4-[3-methyl-5-oxo-4-(4-sulfonatophenyl)azo-4H-pyrazol-1-yl]benzenesulfonate CAS Name: dialuminum 2,5-dichloro-4-[3-methyl-5-oxo-4-(4-sulfonatophenyl)azo-4H-pyrazol-1-yl]benzenesulfonate IUPAC Name: dialuminum 2,5-dichloro-4-[3-methyl-5-oxo-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]benzenesulfonate Traditional Name: dialuminum 2,5-dichloro-4-[5-keto-3-methyl-4-(4-sulfonatophenyl)azo-2-pyrazolin-1-yl]besylate Formula: C48H30Al2Cl6N12O21S6 MolecularWeight: 1569.890676

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=O)C1N=NC2=CC=C(C=C2)S(=O)(=O)[O-])C3=CC(=C(C=C3Cl)S(=O)(=O)[O-])Cl.CC1=NN(C(=O)C1N=NC2=CC=C(C=C2)S(=O)(=O)[O-])C3=CC(=C(C=C3Cl)S(=O)(=O)[O-])Cl.CC1=NN(C(=O)C1N=NC2=CC=C(C=C2)S(=O)(=O)[O-])C3=CC(=C(C=C3Cl)S(=O)(=O)[O-])Cl.[Al+3].[Al+3]

Isomeric SMILES

CC1=NN(C(=O)C1N=NC2=CC=C(C=C2)S(=O)(=O)[O-])C3=CC(=C(C=C3Cl)S(=O)(=O)[O-])Cl.CC1=NN(C(=O)C1N=NC2=CC=C(C=C2)S(=O)(=O)[O-])C3=CC(=C(C=C3Cl)S(=O)(=O)[O-])Cl.CC1=NN(C(=O)C1N=NC2=CC=C(C=C2)S(=O)(=O)[O-])C3=CC(=C(C=C3Cl)S(=O)(=O)[O-])Cl.[Al+3].[Al+3]

InChI

InChI=1S/3C16H12Cl2N4O7S2.2Al/c3*1-8-15(20-19-9-2-4-10(5-3-9)30(24,25)26)16(23)22(21-8)13-6-12(18)14(7-11(13)17)31(27,28)29;;/h3*2-7,15H,1H3,(H,24,25,26)(H,27,28,29);;/q;;;2*+3/p-6