4-[[4-[4-(benzotriazol-1-ylmethyl)phenyl]carbonylpiperazin-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-[4-(benzotriazol-1-ylmethyl)phenyl]carbonylpiperazin-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-[4-(benzotriazol-1-ylmethyl)benzoyl]piperazin-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[[4-(1-benzotriazolylmethyl)phenyl]-oxomethyl]-1-piperazin-1-iumyl]methyl]benzonitrile IUPAC Name: 4-[[4-[4-(benzotriazol-1-ylmethyl)benzoyl]piperazin-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-[4-(benzotriazol-1-ylmethyl)benzoyl]piperazin-1-ium-1-yl]methyl]benzonitrile Formula: C26H25N6O+ MolecularWeight: 437.5163

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=C(C=C2)C#N)C(=O)C3=CC=C(C=C3)CN4C5=CC=CC=C5N=N4

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=C(C=C2)C#N)C(=O)C3=CC=C(C=C3)CN4C5=CC=CC=C5N=N4

InChI

InChI=1S/C26H24N6O/c27-17-20-5-7-21(8-6-20)18-30-13-15-31(16-14-30)26(33)23-11-9-22(10-12-23)19-32-25-4-2-1-3-24(25)28-29-32/h1-12H,13-16,18-19H2/p+1