(2-methylphenyl)-[4-[2-oxidanylidene-2-(pyridin-1-ium-2-ylmethylamino)ethoxy]phenyl]sulfonyl-azanide

Systemtic Name: (2-methylphenyl)-[4-[2-oxidanylidene-2-(pyridin-1-ium-2-ylmethylamino)ethoxy]phenyl]sulfonyl-azanide Openeye Name: o-tolyl-[4-[2-oxo-2-(pyridin-1-ium-2-ylmethylamino)ethoxy]phenyl]sulfonyl-azanide CAS Name: (2-methylphenyl)-[4-[2-oxo-2-(2-pyridin-1-iumylmethylamino)ethoxy]phenyl]sulfonylazanide IUPAC Name: (2-methylphenyl)-[4-[2-oxo-2-(pyridin-1-ium-2-ylmethylamino)ethoxy]phenyl]sulfonylazanide Traditional Name: [4-[2-keto-2-(pyridin-1-ium-2-ylmethylamino)ethoxy]phenyl]sulfonyl-(o-tolyl)azanide Formula: C21H21N3O4S MolecularWeight: 411.47414

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1[N-]S(=O)(=O)C2=CC=C(C=C2)OCC(=O)NCC3=CC=CC=[NH+]3

Isomeric SMILES

CC1=CC=CC=C1[N-]S(=O)(=O)C2=CC=C(C=C2)OCC(=O)NCC3=CC=CC=[NH+]3

InChI

InChI=1S/C21H20N3O4S/c1-16-6-2-3-8-20(16)24-29(26,27)19-11-9-18(10-12-19)28-15-21(25)23-14-17-7-4-5-13-22-17/h2-13H,14-15H2,1H3,(H,23,25)/q-1/p+1