(2S)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)-3-oxidanylidene-2-pyridin-1-ium-1-yl-propanethioamide

Systemtic Name: (2S)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)-3-oxidanylidene-2-pyridin-1-ium-1-yl-propanethioamide Openeye Name: (2S)-N-(2-morpholinoethyl)-3-(3-nitrophenyl)-3-oxo-2-pyridin-1-ium-1-yl-propanethioamide CAS Name: (2S)-N-[2-(4-morpholinyl)ethyl]-3-(3-nitrophenyl)-3-oxo-2-(1-pyridin-1-iumyl)propanethioamide IUPAC Name: (2S)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide Traditional Name: (2S)-3-keto-N-(2-morpholinoethyl)-3-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-thiopropionamide Formula: C20H23N4O4S+ MolecularWeight: 415.48602

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Descriptors Computed from Structure

Canonical SMILES:

C1COCCN1CCNC(=S)C(C(=O)C2=CC(=CC=C2)[N+](=O)[O-])[N+]3=CC=CC=C3

Isomeric SMILES

C1COCCN1CCNC(=S)[C@H](C(=O)C2=CC(=CC=C2)[N+](=O)[O-])[N+]3=CC=CC=C3

InChI

InChI=1S/C20H22N4O4S/c25-19(16-5-4-6-17(15-16)24(26)27)18(23-8-2-1-3-9-23)20(29)21-7-10-22-11-13-28-14-12-22/h1-6,8-9,15,18H,7,10-14H2/p+1/t18-/m0/s1