4-[[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]sulfonylmethyl]benzenecarbonitrile

Systemtic Name: 4-[[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]sulfonylmethyl]benzenecarbonitrile Openeye Name: 4-[[4-(m-tolylmethyl)piperazin-4-ium-1-yl]sulfonylmethyl]benzonitrile CAS Name: 4-[[4-[(3-methylphenyl)methyl]-1-piperazin-4-iumyl]sulfonylmethyl]benzonitrile IUPAC Name: 4-[[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]sulfonylmethyl]benzonitrile Traditional Name: 4-[[4-(3-methylbenzyl)piperazin-4-ium-1-yl]sulfonylmethyl]benzonitrile Formula: C20H24N3O2S+ MolecularWeight: 370.48846

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)C[NH+]2CCN(CC2)S(=O)(=O)CC3=CC=C(C=C3)C#N

Isomeric SMILES

CC1=CC(=CC=C1)C[NH+]2CCN(CC2)S(=O)(=O)CC3=CC=C(C=C3)C#N

InChI

InChI=1S/C20H23N3O2S/c1-17-3-2-4-20(13-17)15-22-9-11-23(12-10-22)26(24,25)16-19-7-5-18(14-21)6-8-19/h2-8,13H,9-12,15-16H2,1H3/p+1