3-[4-(phenylmethyl)piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile

Systemtic Name: 3-[4-(phenylmethyl)piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile Openeye Name: 3-(4-benzylpiperazin-4-ium-1-yl)sulfonylbenzonitrile CAS Name: 3-[[4-(phenylmethyl)-1-piperazin-4-iumyl]sulfonyl]benzonitrile IUPAC Name: 3-(4-benzylpiperazin-4-ium-1-yl)sulfonylbenzonitrile Traditional Name: 3-(4-benzylpiperazin-4-ium-1-yl)sulfonylbenzonitrile Formula: C18H20N3O2S+ MolecularWeight: 342.4353

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)S(=O)(=O)C3=CC=CC(=C3)C#N

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)S(=O)(=O)C3=CC=CC(=C3)C#N

InChI

InChI=1S/C18H19N3O2S/c19-14-17-7-4-8-18(13-17)24(22,23)21-11-9-20(10-12-21)15-16-5-2-1-3-6-16/h1-8,13H,9-12,15H2/p+1