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

Systemtic Name: (3S,4R,5S,6S)-6-cyclopropyl-5-(3-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-6-oxidanyl-2-sulfanylidene-piperidine-3-carbonitrile Openeye Name: (3S,4R,5S,6S)-6-cyclopropyl-6-hydroxy-5-(3-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-2-thioxo-piperidine-3-carbonitrile CAS Name: (3S,4R,5S,6S)-6-cyclopropyl-6-hydroxy-5-(3-methyl-1-pyridin-1-iumyl)-4-(4-nitrophenyl)-2-sulfanylidene-3-piperidinecarbonitrile IUPAC Name: (3S,4R,5S,6S)-6-cyclopropyl-6-hydroxy-5-(3-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-2-sulfanylidenepiperidine-3-carbonitrile Traditional Name: (3S,4R,5S,6S)-6-cyclopropyl-6-hydroxy-5-(3-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-2-thioxo-nipecotonitrile Formula: C21H21N4O3S+ MolecularWeight: 409.48144

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C[N+](=CC=C1)C2C(C(C(=S)NC2(C3CC3)O)C#N)C4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

CC1=C[N+](=CC=C1)[C@H]2[C@H]([C@H](C(=S)N[C@@]2(C3CC3)O)C#N)C4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H20N4O3S/c1-13-3-2-10-24(12-13)19-18(14-4-8-16(9-5-14)25(27)28)17(11-22)20(29)23-21(19,26)15-6-7-15/h2-5,8-10,12,15,17-19,26H,6-7H2,1H3/p+1/t17-,18+,19+,21+/m1/s1