N-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]aniline; 4-methylbenzenesulfonate

Systemtic Name: N-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]aniline; 4-methylbenzenesulfonate Openeye Name: N-[(E)-2-(1-ethylquinolin-1-ium-4-yl)vinyl]aniline; 4-methylbenzenesulfonate CAS Name: N-[(E)-2-(1-ethyl-4-quinolin-1-iumyl)ethenyl]aniline; 4-methylbenzenesulfonate IUPAC Name: N-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]aniline; 4-methylbenzenesulfonate Traditional Name: [(E)-2-(1-ethylquinolin-1-ium-4-yl)vinyl]-phenyl-amine tosylate Formula: C26H26N2O3S MolecularWeight: 446.56124

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=CC=C(C2=CC=CC=C21)C=CNC3=CC=CC=C3.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CC[N+]1=CC=C(C2=CC=CC=C21)/C=C/NC3=CC=CC=C3.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C19H18N2.C7H8O3S/c1-2-21-15-13-16(18-10-6-7-11-19(18)21)12-14-20-17-8-4-3-5-9-17;1-6-2-4-7(5-3-6)11(8,9)10/h3-15H,2H2,1H3;2-5H,1H3,(H,8,9,10)