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

Systemtic Name: N-[(E)-2-(1-methoxypyridin-1-ium-2-yl)ethenyl]aniline; 4-methylbenzenesulfonate Openeye Name: N-[(E)-2-(1-methoxypyridin-1-ium-2-yl)vinyl]aniline; 4-methylbenzenesulfonate CAS Name: N-[(E)-2-(1-methoxy-2-pyridin-1-iumyl)ethenyl]aniline; 4-methylbenzenesulfonate IUPAC Name: N-[(E)-2-(1-methoxypyridin-1-ium-2-yl)ethenyl]aniline; 4-methylbenzenesulfonate Traditional Name: [(E)-2-(1-methoxypyridin-1-ium-2-yl)vinyl]-phenyl-amine tosylate Formula: C21H22N2O4S MolecularWeight: 398.47538

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CO[N+]1=CC=CC=C1C=CNC2=CC=CC=C2

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CO[N+]1=CC=CC=C1/C=C/NC2=CC=CC=C2

InChI

InChI=1S/C14H14N2O.C7H8O3S/c1-17-16-12-6-5-9-14(16)10-11-15-13-7-3-2-4-8-13;1-6-2-4-7(5-3-6)11(8,9)10/h2-12H,1H3;2-5H,1H3,(H,8,9,10)