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

Systemtic Name: (3S,4R,5S,6S)-4-(4-bromophenyl)-6-cyclopropyl-5-(4-methylpyridin-1-ium-1-yl)-6-oxidanyl-2-sulfanylidene-piperidine-3-carbonitrile Openeye Name: (3S,4R,5S,6S)-4-(4-bromophenyl)-6-cyclopropyl-6-hydroxy-5-(4-methylpyridin-1-ium-1-yl)-2-thioxo-piperidine-3-carbonitrile CAS Name: (3S,4R,5S,6S)-4-(4-bromophenyl)-6-cyclopropyl-6-hydroxy-5-(4-methyl-1-pyridin-1-iumyl)-2-sulfanylidene-3-piperidinecarbonitrile IUPAC Name: (3S,4R,5S,6S)-4-(4-bromophenyl)-6-cyclopropyl-6-hydroxy-5-(4-methylpyridin-1-ium-1-yl)-2-sulfanylidenepiperidine-3-carbonitrile Traditional Name: (3S,4R,5S,6S)-4-(4-bromophenyl)-6-cyclopropyl-6-hydroxy-5-(4-methylpyridin-1-ium-1-yl)-2-thioxo-nipecotonitrile Formula: C21H21BrN3OS+ MolecularWeight: 443.37994

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H20BrN3OS/c1-13-8-10-25(11-9-13)19-18(14-2-6-16(22)7-3-14)17(12-23)20(27)24-21(19,26)15-4-5-15/h2-3,6-11,15,17-19,26H,4-5H2,1H3/p+1/t17-,18+,19+,21+/m1/s1