4-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile IUPAC Name: 4-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-(4-cyanobenzyl)-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Formula: C21H23N4+ MolecularWeight: 331.43412

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)CC2=CC=C(C=C2)C#N)CC3=CC=C(C=C3)C#N

Isomeric SMILES

C1C[NH+](CCN(C1)CC2=CC=C(C=C2)C#N)CC3=CC=C(C=C3)C#N

InChI

InChI=1S/C21H22N4/c22-14-18-2-6-20(7-3-18)16-24-10-1-11-25(13-12-24)17-21-8-4-19(15-23)5-9-21/h2-9H,1,10-13,16-17H2/p+1