4-[[4-(2-phenethylphenyl)carbonylpiperazin-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-(2-phenethylphenyl)carbonylpiperazin-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-(2-phenethylbenzoyl)piperazin-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[oxo-(2-phenethylphenyl)methyl]-1-piperazin-1-iumyl]methyl]benzonitrile IUPAC Name: 4-[[4-(2-phenethylbenzoyl)piperazin-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-(2-phenethylbenzoyl)piperazin-1-ium-1-yl]methyl]benzonitrile Formula: C27H28N3O+ MolecularWeight: 410.53072

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=C(C=C2)C#N)C(=O)C3=CC=CC=C3CCC4=CC=CC=C4

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=C(C=C2)C#N)C(=O)C3=CC=CC=C3CCC4=CC=CC=C4

InChI

InChI=1S/C27H27N3O/c28-20-23-10-12-24(13-11-23)21-29-16-18-30(19-17-29)27(31)26-9-5-4-8-25(26)15-14-22-6-2-1-3-7-22/h1-13H,14-19,21H2/p+1