(2R,3S,4R)-4-(4-bromophenyl)-2-cyclopropyl-3-(4-methylpyridin-1-ium-1-yl)-2-oxidanyl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile

Systemtic Name: (2R,3S,4R)-4-(4-bromophenyl)-2-cyclopropyl-3-(4-methylpyridin-1-ium-1-yl)-2-oxidanyl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile Openeye Name: (2R,3S,4R)-4-(4-bromophenyl)-2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile CAS Name: (2R,3S,4R)-4-(4-bromophenyl)-2-cyclopropyl-2-hydroxy-6-mercapto-3-(4-methyl-1-pyridin-1-iumyl)-3,4-dihydro-1H-pyridine-5-carbonitrile IUPAC Name: (2R,3S,4R)-4-(4-bromophenyl)-2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile Traditional Name: (2R,3S,4R)-4-(4-bromophenyl)-2-cyclopropyl-2-hydroxy-6-mercapto-3-(4-methylpyridin-1-ium-1-yl)-3,4-dihydro-1H-pyridine-5-carbonitrile Formula: C21H21BrN3OS+ MolecularWeight: 443.37994

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC1=CC=[N+](C=C1)[C@H]2[C@@H](C(=C(N[C@]2(C3CC3)O)S)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/h2-3,6-11,15,18-19,24,26H,4-5H2,1H3/p+1/t18-,19+,21-/m1/s1