N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(3-nitrophenyl)-3-oxidanylidene-propanethioamide

Systemtic Name: N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(3-nitrophenyl)-3-oxidanylidene-propanethioamide Openeye Name: N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(3-nitrophenyl)-3-oxo-propanethioamide CAS Name: N-ethyl-2-[3-(hydroxymethyl)-1-pyridin-1-iumyl]-3-(3-nitrophenyl)-3-oxopropanethioamide IUPAC Name: N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(3-nitrophenyl)-3-oxopropanethioamide Traditional Name: N-ethyl-3-keto-2-(3-methylolpyridin-1-ium-1-yl)-3-(3-nitrophenyl)thiopropionamide Formula: C17H18N3O4S+ MolecularWeight: 360.40752

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Descriptors Computed from Structure

Canonical SMILES:

CCNC(=S)C(C(=O)C1=CC(=CC=C1)[N+](=O)[O-])[N+]2=CC=CC(=C2)CO

Isomeric SMILES

CCNC(=S)C(C(=O)C1=CC(=CC=C1)[N+](=O)[O-])[N+]2=CC=CC(=C2)CO

InChI

InChI=1S/C17H17N3O4S/c1-2-18-17(25)15(19-8-4-5-12(10-19)11-21)16(22)13-6-3-7-14(9-13)20(23)24/h3-10,15,21H,2,11H2,1H3/p+1