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

Systemtic Name: (2S)-3-(4-nitrophenyl)-3-oxidanylidene-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate Openeye Name: (2S)-N-allyl-3-(4-nitrophenyl)-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate CAS Name: (2S)-3-(4-nitrophenyl)-3-oxo-N-prop-2-enyl-2-(4-propyl-1-pyridin-1-iumyl)propanimidothioate IUPAC Name: (2S)-3-(4-nitrophenyl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate Traditional Name: (2S)-N-allyl-3-keto-3-(4-nitrophenyl)-2-(4-propylpyridin-1-ium-1-yl)thiopropionimidate Formula: C20H21N3O3S MolecularWeight: 383.46404

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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(=NCC=C)[S-]

Isomeric SMILES

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

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/t18-/m0/s1