(2R,3R,4S)-2-methyl-4-(4-nitrophenyl)-2-oxidanyl-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile

Systemtic Name: (2R,3R,4S)-2-methyl-4-(4-nitrophenyl)-2-oxidanyl-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile Openeye Name: (2R,3R,4S)-2-hydroxy-2-methyl-4-(4-nitrophenyl)-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile CAS Name: (2R,3R,4S)-2-hydroxy-6-mercapto-2-methyl-4-(4-nitrophenyl)-3-(1-pyridin-1-iumyl)-3,4-dihydro-1H-pyridine-5-carbonitrile IUPAC Name: (2R,3R,4S)-2-hydroxy-2-methyl-4-(4-nitrophenyl)-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile Traditional Name: (2R,3R,4S)-2-hydroxy-6-mercapto-2-methyl-4-(4-nitrophenyl)-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile Formula: C18H17N4O3S+ MolecularWeight: 369.41758

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C(C(C(=C(N1)S)C#N)C2=CC=C(C=C2)[N+](=O)[O-])[N+]3=CC=CC=C3)O

Isomeric SMILES

C[C@]1([C@@H]([C@H](C(=C(N1)S)C#N)C2=CC=C(C=C2)[N+](=O)[O-])[N+]3=CC=CC=C3)O

InChI

InChI=1S/C18H16N4O3S/c1-18(23)16(21-9-3-2-4-10-21)15(14(11-19)17(26)20-18)12-5-7-13(8-6-12)22(24)25/h2-10,15-16,20,23H,1H3/p+1/t15-,16+,18+/m0/s1