4-methylbenzenesulfonate; 4-[(1-methylquinolin-1-ium-2-yl)methylideneamino]benzoic acid

Systemtic Name: 4-methylbenzenesulfonate; 4-[(1-methylquinolin-1-ium-2-yl)methylideneamino]benzoic acid Openeye Name: 4-methylbenzenesulfonate; 4-[(1-methylquinolin-1-ium-2-yl)methyleneamino]benzoic acid CAS Name: 4-methylbenzenesulfonate; 4-[(1-methyl-2-quinolin-1-iumyl)methylideneamino]benzoic acid IUPAC Name: 4-methylbenzenesulfonate; 4-[(1-methylquinolin-1-ium-2-yl)methylideneamino]benzoic acid Traditional Name: 4-[(1-methylquinolin-1-ium-2-yl)methyleneamino]benzoic acid tosylate Formula: C25H22N2O5S MolecularWeight: 462.51758

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=C(C=CC2=CC=CC=C21)C=NC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=C(C=CC2=CC=CC=C21)C=NC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C18H14N2O2.C7H8O3S/c1-20-16(11-8-13-4-2-3-5-17(13)20)12-19-15-9-6-14(7-10-15)18(21)22;1-6-2-4-7(5-3-6)11(8,9)10/h2-12H,1H3;2-5H,1H3,(H,8,9,10)