(3R,4R,5R,6R)-6-methyl-5-(3-methylpyridin-1-ium-1-yl)-4-(2-nitrophenyl)-6-oxidanyl-2-sulfanylidene-piperidine-3-carbonitrile

Systemtic Name: (3R,4R,5R,6R)-6-methyl-5-(3-methylpyridin-1-ium-1-yl)-4-(2-nitrophenyl)-6-oxidanyl-2-sulfanylidene-piperidine-3-carbonitrile Openeye Name: (3R,4R,5R,6R)-6-hydroxy-6-methyl-5-(3-methylpyridin-1-ium-1-yl)-4-(2-nitrophenyl)-2-thioxo-piperidine-3-carbonitrile CAS Name: (3R,4R,5R,6R)-6-hydroxy-6-methyl-5-(3-methyl-1-pyridin-1-iumyl)-4-(2-nitrophenyl)-2-sulfanylidene-3-piperidinecarbonitrile IUPAC Name: (3R,4R,5R,6R)-6-hydroxy-6-methyl-5-(3-methylpyridin-1-ium-1-yl)-4-(2-nitrophenyl)-2-sulfanylidenepiperidine-3-carbonitrile Traditional Name: (3R,4R,5R,6R)-6-hydroxy-6-methyl-5-(3-methylpyridin-1-ium-1-yl)-4-(2-nitrophenyl)-2-thioxo-nipecotonitrile Formula: C19H19N4O3S+ MolecularWeight: 383.44416

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C[N+](=CC=C1)C2C(C(C(=S)NC2(C)O)C#N)C3=CC=CC=C3[N+](=O)[O-]

Isomeric SMILES

CC1=C[N+](=CC=C1)[C@@H]2[C@H]([C@@H](C(=S)N[C@]2(C)O)C#N)C3=CC=CC=C3[N+](=O)[O-]

InChI

InChI=1S/C19H18N4O3S/c1-12-6-5-9-22(11-12)17-16(13-7-3-4-8-15(13)23(25)26)14(10-20)18(27)21-19(17,2)24/h3-9,11,14,16-17,24H,1-2H3/p+1/t14-,16-,17+,19+/m0/s1