(2S)-3-(4-nitrophenyl)-3-oxidanylidene-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide

Systemtic Name: (2S)-3-(4-nitrophenyl)-3-oxidanylidene-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide Openeye Name: (2S)-N-allyl-3-(4-nitrophenyl)-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide CAS Name: (2S)-3-(4-nitrophenyl)-3-oxo-N-prop-2-enyl-2-(4-propyl-1-pyridin-1-iumyl)propanethioamide IUPAC Name: (2S)-3-(4-nitrophenyl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide Traditional Name: (2S)-N-allyl-3-keto-3-(4-nitrophenyl)-2-(4-propylpyridin-1-ium-1-yl)thiopropionamide Formula: C20H22N3O3S+ MolecularWeight: 384.47198

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=CC=[N+](C=C1)C(C(=O)C2=CC=C(C=C2)[N+](=O)[O-])C(=S)NCC=C

Isomeric SMILES

CCCC1=CC=[N+](C=C1)[C@@H](C(=O)C2=CC=C(C=C2)[N+](=O)[O-])C(=S)NCC=C

InChI

InChI=1S/C20H21N3O3S/c1-3-5-15-10-13-22(14-11-15)18(20(27)21-12-4-2)19(24)16-6-8-17(9-7-16)23(25)26/h4,6-11,13-14,18H,2-3,5,12H2,1H3/p+1/t18-/m0/s1