(Z)-4-diazonio-1,7-bis(4-methyl-3-sulfo-phenyl)-5-oxidanylidene-hept-3-en-3-olate

Systemtic Name: (Z)-4-diazonio-1,7-bis(4-methyl-3-sulfo-phenyl)-5-oxidanylidene-hept-3-en-3-olate Openeye Name: (Z)-4-diazonio-1,7-bis(4-methyl-3-sulfo-phenyl)-5-oxo-hept-3-en-3-olate CAS Name: (Z)-4-diazonio-1,7-bis(4-methyl-3-sulfophenyl)-5-oxo-3-hepten-3-olate IUPAC Name: (Z)-4-diazonio-1,7-bis(4-methyl-3-sulfophenyl)-5-oxohept-3-en-3-olate Traditional Name: (Z)-4-diazonio-5-keto-1,7-bis(4-methyl-3-sulfo-phenyl)hept-3-en-3-olate Formula: C21H22N2O8S2 MolecularWeight: 494.53798

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)CCC(=C(C(=O)CCC2=CC(=C(C=C2)C)S(=O)(=O)O)[N+]#N)[O-])S(=O)(=O)O

Isomeric SMILES

CC1=C(C=C(C=C1)CC/C(=C(\C(=O)CCC2=CC(=C(C=C2)C)S(=O)(=O)O)/[N+]#N)/[O-])S(=O)(=O)O

InChI

InChI=1S/C21H22N2O8S2/c1-13-3-5-15(11-19(13)32(26,27)28)7-9-17(24)21(23-22)18(25)10-8-16-6-4-14(2)20(12-16)33(29,30)31/h3-6,11-12H,7-10H2,1-2H3,(H2-,24,25,26,27,28,29,30,31)