4-[[4-[2-(phenylcarbonyl)phenyl]carbonyl-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-[2-(phenylcarbonyl)phenyl]carbonyl-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-(2-benzoylbenzoyl)-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[(2-benzoylphenyl)-oxomethyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile IUPAC Name: 4-[[4-(2-benzoylbenzoyl)-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-(2-benzoylbenzoyl)-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Formula: C27H26N3O2+ MolecularWeight: 424.51424

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C(=O)C2=CC=CC=C2C(=O)C3=CC=CC=C3)CC4=CC=C(C=C4)C#N

Isomeric SMILES

C1C[NH+](CCN(C1)C(=O)C2=CC=CC=C2C(=O)C3=CC=CC=C3)CC4=CC=C(C=C4)C#N

InChI

InChI=1S/C27H25N3O2/c28-19-21-11-13-22(14-12-21)20-29-15-6-16-30(18-17-29)27(32)25-10-5-4-9-24(25)26(31)23-7-2-1-3-8-23/h1-5,7-14H,6,15-18,20H2/p+1