2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole; 4-methylbenzenesulfonate

Systemtic Name: 2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole; 4-methylbenzenesulfonate Openeye Name: 2-[(1-ethylquinolin-1-ium-2-yl)methylene]-3-methyl-1,3-benzothiazole; 4-methylbenzenesulfonate CAS Name: 2-[(1-ethyl-2-quinolin-1-iumyl)methylidene]-3-methyl-1,3-benzothiazole; 4-methylbenzenesulfonate IUPAC Name: 2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole; 4-methylbenzenesulfonate Traditional Name: 2-[(1-ethylquinolin-1-ium-2-yl)methylene]-3-methyl-1,3-benzothiazole tosylate Formula: C27H26N2O3S2 MolecularWeight: 490.63694

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(C=CC2=CC=CC=C21)C=C3N(C4=CC=CC=C4S3)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CC[N+]1=C(C=CC2=CC=CC=C21)C=C3N(C4=CC=CC=C4S3)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C20H19N2S.C7H8O3S/c1-3-22-16(13-12-15-8-4-5-9-17(15)22)14-20-21(2)18-10-6-7-11-19(18)23-20;1-6-2-4-7(5-3-6)11(8,9)10/h4-14H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1