[1-ethylsulfonyl-1-[4-(3-methylsulfinylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine

Systemtic Name: [1-ethylsulfonyl-1-[4-(3-methylsulfinylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine Openeye Name: [1-ethylsulfonyl-1-[4-(3-methylsulfinylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine CAS Name: [1-ethylsulfonyl-1-[4-(3-methylsulfinylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine IUPAC Name: [1-ethylsulfonyl-1-[4-(3-methylsulfinylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine Traditional Name: [1-esyl-1-[4-(3-methylsulfinylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methylamine Formula: C21H25N2O4S2+ MolecularWeight: 433.5642

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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=C3)S(=O)C

Isomeric SMILES

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

InChI

InChI=1S/C21H25N2O4S2/c1-3-29(25,26)23(13-5-6-17(15-22)16-23)18-9-11-19(12-10-18)27-20-7-4-8-21(14-20)28(2)24/h4-12,14,16H,3,13,15,22H2,1-2H3/q+1