[1-ethylsulfonyl-1-[4-(4-nitrophenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine

Systemtic Name: [1-ethylsulfonyl-1-[4-(4-nitrophenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine Openeye Name: [1-ethylsulfonyl-1-[4-(4-nitrophenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine CAS Name: [1-ethylsulfonyl-1-[4-(4-nitrophenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine IUPAC Name: [1-ethylsulfonyl-1-[4-(4-nitrophenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine Traditional Name: [1-esyl-1-[4-(4-nitrophenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methylamine Formula: C20H22N3O5S+ MolecularWeight: 416.47078

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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=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CCS(=O)(=O)[N+]1(CC=CC(=C1)CN)C2=CC=C(C=C2)OC3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C20H22N3O5S/c1-2-29(26,27)23(13-3-4-16(14-21)15-23)18-7-11-20(12-8-18)28-19-9-5-17(6-10-19)22(24)25/h3-12,15H,2,13-14,21H2,1H3/q+1