4,6-dimethyl-2-[2-oxidanylidene-2-[4-(phenylmethyl)piperazin-4-ium-1-yl]ethyl]sulfanyl-pyridine-3-carbonitrile

Systemtic Name: 4,6-dimethyl-2-[2-oxidanylidene-2-[4-(phenylmethyl)piperazin-4-ium-1-yl]ethyl]sulfanyl-pyridine-3-carbonitrile Openeye Name: 2-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxo-ethyl]sulfanyl-4,6-dimethyl-pyridine-3-carbonitrile CAS Name: 4,6-dimethyl-2-[[2-oxo-2-[4-(phenylmethyl)-1-piperazin-4-iumyl]ethyl]thio]-3-pyridinecarbonitrile IUPAC Name: 2-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile Traditional Name: 2-[[2-(4-benzylpiperazin-4-ium-1-yl)-2-keto-ethyl]thio]-4,6-dimethyl-nicotinonitrile Formula: C21H25N4OS+ MolecularWeight: 381.5144

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=C1C#N)SCC(=O)N2CC[NH+](CC2)CC3=CC=CC=C3)C

Isomeric SMILES

CC1=CC(=NC(=C1C#N)SCC(=O)N2CC[NH+](CC2)CC3=CC=CC=C3)C

InChI

InChI=1S/C21H24N4OS/c1-16-12-17(2)23-21(19(16)13-22)27-15-20(26)25-10-8-24(9-11-25)14-18-6-4-3-5-7-18/h3-7,12H,8-11,14-15H2,1-2H3/p+1