4-[[4-(5-piperidin-1-ylsulfonylpyridin-1-ium-2-yl)piperazin-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-(5-piperidin-1-ylsulfonylpyridin-1-ium-2-yl)piperazin-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-[5-(1-piperidylsulfonyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[5-(1-piperidinylsulfonyl)-2-pyridin-1-iumyl]-1-piperazin-1-iumyl]methyl]benzonitrile IUPAC Name: 4-[[4-(5-piperidin-1-ylsulfonylpyridin-1-ium-2-yl)piperazin-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-(5-piperidinosulfonylpyridin-1-ium-2-yl)piperazin-1-ium-1-yl]methyl]benzonitrile Formula: C22H29N5O2S+2 MolecularWeight: 427.56296

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(CC1)S(=O)(=O)C2=C[NH+]=C(C=C2)N3CC[NH+](CC3)CC4=CC=C(C=C4)C#N

Isomeric SMILES

C1CCN(CC1)S(=O)(=O)C2=C[NH+]=C(C=C2)N3CC[NH+](CC3)CC4=CC=C(C=C4)C#N

InChI

InChI=1S/C22H27N5O2S/c23-16-19-4-6-20(7-5-19)18-25-12-14-26(15-13-25)22-9-8-21(17-24-22)30(28,29)27-10-2-1-3-11-27/h4-9,17H,1-3,10-15,18H2/p+2