2-[4-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]benzenecarbonitrile

Systemtic Name: 2-[4-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]benzenecarbonitrile Openeye Name: 2-[4-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]benzonitrile CAS Name: 2-[4-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]benzonitrile IUPAC Name: 2-[4-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]benzonitrile Traditional Name: 2-[4-[5-(aminomethyl)-1-esyl-2H-pyridin-1-ium-1-yl]phenoxy]benzonitrile Formula: C21H22N3O3S+ MolecularWeight: 396.48268

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Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)(=O)[N+]1(CC=CC(=C1)CN)C2=CC=C(C=C2)OC3=CC=CC=C3C#N

Isomeric SMILES

CCS(=O)(=O)[N+]1(CC=CC(=C1)CN)C2=CC=C(C=C2)OC3=CC=CC=C3C#N

InChI

InChI=1S/C21H22N3O3S/c1-2-28(25,26)24(13-5-6-17(14-22)16-24)19-9-11-20(12-10-19)27-21-8-4-3-7-18(21)15-23/h3-12,16H,2,13-14,22H2,1H3/q+1