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

Systemtic Name: 2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(3-nitrophenyl)-3-oxidanylidene-N-prop-2-enyl-propanethioamide Openeye Name: N-allyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(3-nitrophenyl)-3-oxo-propanethioamide CAS Name: 2-[3-(hydroxymethyl)-1-pyridin-1-iumyl]-3-(3-nitrophenyl)-3-oxo-N-prop-2-enylpropanethioamide IUPAC Name: 2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(3-nitrophenyl)-3-oxo-N-prop-2-enylpropanethioamide Traditional Name: N-allyl-3-keto-2-(3-methylolpyridin-1-ium-1-yl)-3-(3-nitrophenyl)thiopropionamide Formula: C18H18N3O4S+ MolecularWeight: 372.41822

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H17N3O4S/c1-2-8-19-18(26)16(20-9-4-5-13(11-20)12-22)17(23)14-6-3-7-15(10-14)21(24)25/h2-7,9-11,16,22H,1,8,12H2/p+1