4-[[4-(4-naphthalen-2-yl-4-oxidanylidene-butanoyl)-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-(4-naphthalen-2-yl-4-oxidanylidene-butanoyl)-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-[4-(2-naphthyl)-4-oxo-butanoyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[4-(2-naphthalenyl)-1,4-dioxobutyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile IUPAC Name: 4-[[4-(4-naphthalen-2-yl-4-oxobutanoyl)-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-[4-keto-4-(2-naphthyl)butanoyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Formula: C27H28N3O2+ MolecularWeight: 426.53012

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C(=O)CCC(=O)C2=CC3=CC=CC=C3C=C2)CC4=CC=C(C=C4)C#N

Isomeric SMILES

C1C[NH+](CCN(C1)C(=O)CCC(=O)C2=CC3=CC=CC=C3C=C2)CC4=CC=C(C=C4)C#N

InChI

InChI=1S/C27H27N3O2/c28-19-21-6-8-22(9-7-21)20-29-14-3-15-30(17-16-29)27(32)13-12-26(31)25-11-10-23-4-1-2-5-24(23)18-25/h1-2,4-11,18H,3,12-17,20H2/p+1