4-[[4-(5-methyl-2-oxidanyl-phenyl)carbonylpiperazin-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-(5-methyl-2-oxidanyl-phenyl)carbonylpiperazin-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-(2-hydroxy-5-methyl-benzoyl)piperazin-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[(2-hydroxy-5-methylphenyl)-oxomethyl]-1-piperazin-1-iumyl]methyl]benzonitrile IUPAC Name: 4-[[4-(2-hydroxy-5-methylbenzoyl)piperazin-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-(2-hydroxy-5-methyl-benzoyl)piperazin-1-ium-1-yl]methyl]benzonitrile Formula: C20H22N3O2+ MolecularWeight: 336.40758

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)O)C(=O)N2CC[NH+](CC2)CC3=CC=C(C=C3)C#N

Isomeric SMILES

CC1=CC(=C(C=C1)O)C(=O)N2CC[NH+](CC2)CC3=CC=C(C=C3)C#N

InChI

InChI=1S/C20H21N3O2/c1-15-2-7-19(24)18(12-15)20(25)23-10-8-22(9-11-23)14-17-5-3-16(13-21)4-6-17/h2-7,12,24H,8-11,14H2,1H3/p+1