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

Systemtic Name: 4-[4-[(2-methoxy-5-methyl-phenyl)methyl]piperazin-4-ium-1-yl]carbonylbenzenecarbonitrile Openeye Name: 4-[4-[(2-methoxy-5-methyl-phenyl)methyl]piperazin-4-ium-1-carbonyl]benzonitrile CAS Name: 4-[[4-[(2-methoxy-5-methylphenyl)methyl]-1-piperazin-4-iumyl]-oxomethyl]benzonitrile IUPAC Name: 4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]benzonitrile Traditional Name: 4-[4-(2-methoxy-5-methyl-benzyl)piperazin-4-ium-1-carbonyl]benzonitrile Formula: C21H24N3O2+ MolecularWeight: 350.43416

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H23N3O2/c1-16-3-8-20(26-2)19(13-16)15-23-9-11-24(12-10-23)21(25)18-6-4-17(14-22)5-7-18/h3-8,13H,9-12,15H2,1-2H3/p+1