4-methylbenzenesulfonate; 1-methyl-4-[(E)-2-(3-nitrophenyl)ethenyl]cinnolin-1-ium

Systemtic Name: 4-methylbenzenesulfonate; 1-methyl-4-[(E)-2-(3-nitrophenyl)ethenyl]cinnolin-1-ium Openeye Name: 4-methylbenzenesulfonate; 1-methyl-4-[(E)-2-(3-nitrophenyl)vinyl]cinnolin-1-ium CAS Name: 4-methylbenzenesulfonate; 1-methyl-4-[(E)-2-(3-nitrophenyl)ethenyl]cinnolin-1-ium IUPAC Name: 4-methylbenzenesulfonate; 1-methyl-4-[(E)-2-(3-nitrophenyl)ethenyl]cinnolin-1-ium Traditional Name: 1-methyl-4-[(E)-2-(3-nitrophenyl)vinyl]cinnolin-1-ium tosylate Formula: C24H21N3O5S MolecularWeight: 463.50564

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=NC=C(C2=CC=CC=C21)C=CC3=CC(=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=NC=C(C2=CC=CC=C21)/C=C/C3=CC(=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C17H14N3O2.C7H8O3S/c1-19-17-8-3-2-7-16(17)14(12-18-19)10-9-13-5-4-6-15(11-13)20(21)22;1-6-2-4-7(5-3-6)11(8,9)10/h2-12H,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b10-9+;