4-[[4-[2-(1-methylbenzimidazol-2-yl)sulfanylethanoyl]piperazin-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-[2-(1-methylbenzimidazol-2-yl)sulfanylethanoyl]piperazin-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[2-[(1-methyl-2-benzimidazolyl)thio]-1-oxoethyl]-1-piperazin-1-iumyl]methyl]benzonitrile IUPAC Name: 4-[[4-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-[2-[(1-methylbenzimidazol-2-yl)thio]acetyl]piperazin-1-ium-1-yl]methyl]benzonitrile Formula: C22H24N5OS+ MolecularWeight: 406.52386

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=CC=CC=C2N=C1SCC(=O)N3CC[NH+](CC3)CC4=CC=C(C=C4)C#N

Isomeric SMILES

CN1C2=CC=CC=C2N=C1SCC(=O)N3CC[NH+](CC3)CC4=CC=C(C=C4)C#N

InChI

InChI=1S/C22H23N5OS/c1-25-20-5-3-2-4-19(20)24-22(25)29-16-21(28)27-12-10-26(11-13-27)15-18-8-6-17(14-23)7-9-18/h2-9H,10-13,15-16H2,1H3/p+1