2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxidanylidene-ethyl]sulfanyl-6-pyridin-4-yl-pyridine-3-carbonitrile

Systemtic Name: 2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxidanylidene-ethyl]sulfanyl-6-pyridin-4-yl-pyridine-3-carbonitrile Openeye Name: 2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxo-ethyl]sulfanyl-6-(4-pyridyl)pyridine-3-carbonitrile CAS Name: 2-[[2-(4-methyl-1-piperazin-4-iumyl)-2-oxoethyl]thio]-6-pyridin-4-yl-3-pyridinecarbonitrile IUPAC Name: 2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]sulfanyl-6-pyridin-4-ylpyridine-3-carbonitrile Traditional Name: 2-[[2-keto-2-(4-methylpiperazin-4-ium-1-yl)ethyl]thio]-6-(4-pyridyl)nicotinonitrile Formula: C18H20N5OS+ MolecularWeight: 354.4493

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C(=O)CSC2=C(C=CC(=N2)C3=CC=NC=C3)C#N

Isomeric SMILES

C[NH+]1CCN(CC1)C(=O)CSC2=C(C=CC(=N2)C3=CC=NC=C3)C#N

InChI

InChI=1S/C18H19N5OS/c1-22-8-10-23(11-9-22)17(24)13-25-18-15(12-19)2-3-16(21-18)14-4-6-20-7-5-14/h2-7H,8-11,13H2,1H3/p+1