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

Systemtic Name: (2S)-3-(4-methyl-3-nitro-phenyl)-3-oxidanylidene-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide Openeye Name: (2S)-N-allyl-3-(4-methyl-3-nitro-phenyl)-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide CAS Name: (2S)-3-(4-methyl-3-nitrophenyl)-3-oxo-N-prop-2-enyl-2-(4-propyl-1-pyridin-1-iumyl)propanethioamide IUPAC Name: (2S)-3-(4-methyl-3-nitrophenyl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide Traditional Name: (2S)-N-allyl-3-keto-3-(4-methyl-3-nitro-phenyl)-2-(4-propylpyridin-1-ium-1-yl)thiopropionamide Formula: C21H24N3O3S+ MolecularWeight: 398.49856

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H23N3O3S/c1-4-6-16-9-12-23(13-10-16)19(21(28)22-11-5-2)20(25)17-8-7-15(3)18(14-17)24(26)27/h5,7-10,12-14,19H,2,4,6,11H2,1,3H3/p+1/t19-/m0/s1