4-[4-[(2-methoxy-5-methyl-phenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile

Systemtic Name: 4-[4-[(2-methoxy-5-methyl-phenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile Openeye Name: 4-[4-[(2-methoxy-5-methyl-phenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile CAS Name: 4-[[4-[(2-methoxy-5-methylphenyl)methyl]-1-piperazin-4-iumyl]sulfonyl]benzonitrile IUPAC Name: 4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile Traditional Name: 4-[4-(2-methoxy-5-methyl-benzyl)piperazin-4-ium-1-yl]sulfonylbenzonitrile Formula: C20H24N3O3S+ MolecularWeight: 386.48786

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H23N3O3S/c1-16-3-8-20(26-2)18(13-16)15-22-9-11-23(12-10-22)27(24,25)19-6-4-17(14-21)5-7-19/h3-8,13H,9-12,15H2,1-2H3/p+1