(2R)-N-ethyl-3-(3-nitrophenyl)-3-oxidanylidene-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanimidothioate

Systemtic Name: (2R)-N-ethyl-3-(3-nitrophenyl)-3-oxidanylidene-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanimidothioate Openeye Name: (2R)-N-ethyl-2-[4-(1-ethylpropyl)pyridin-1-ium-1-yl]-3-(3-nitrophenyl)-3-oxo-propanimidothioate CAS Name: (2R)-N-ethyl-3-(3-nitrophenyl)-3-oxo-2-(4-pentan-3-yl-1-pyridin-1-iumyl)propanimidothioate IUPAC Name: (2R)-N-ethyl-3-(3-nitrophenyl)-3-oxo-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanimidothioate Traditional Name: (2R)-N-ethyl-2-[4-(1-ethylpropyl)pyridin-1-ium-1-yl]-3-keto-3-(3-nitrophenyl)thiopropionimidate Formula: C21H25N3O3S MolecularWeight: 399.5065

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H25N3O3S/c1-4-15(5-2)16-10-12-23(13-11-16)19(21(28)22-6-3)20(25)17-8-7-9-18(14-17)24(26)27/h7-15,19H,4-6H2,1-3H3/t19-/m1/s1