4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline; 4-methylbenzenesulfonate

Systemtic Name: 4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline; 4-methylbenzenesulfonate Openeye Name: 4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)vinyl]aniline; 4-methylbenzenesulfonate CAS Name: 4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline; 4-methylbenzenesulfonate IUPAC Name: 4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline; 4-methylbenzenesulfonate Traditional Name: [4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)vinyl]phenyl]amine tosylate Formula: C24H24N2O3S2 MolecularWeight: 452.58896

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(SC2=CC=CC=C21)C=CC3=CC=C(C=C3)N.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CC[N+]1=C(SC2=CC=CC=C21)/C=C/C3=CC=C(C=C3)N.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C17H16N2S.C7H8O3S/c1-2-19-15-5-3-4-6-16(15)20-17(19)12-9-13-7-10-14(18)11-8-13;1-6-2-4-7(5-3-6)11(8,9)10/h3-12,18H,2H2,1H3;2-5H,1H3,(H,8,9,10)