4-(3-imidazol-1-ylphenyl)-1-(2-phenylethynyl)-3H-1,2-diazepin-2-ium 2-oxide

Systemtic Name: 4-(3-imidazol-1-ylphenyl)-1-(2-phenylethynyl)-3H-1,2-diazepin-2-ium 2-oxide Openeye Name: 4-(3-imidazol-1-ylphenyl)-1-(2-phenylethynyl)-3H-diazepin-2-ium 2-oxide CAS Name: 4-[3-(1-imidazolyl)phenyl]-1-(2-phenylethynyl)-3H-diazepin-2-ium 2-oxide IUPAC Name: 4-(3-imidazol-1-ylphenyl)-1-(2-phenylethynyl)-3H-diazepin-2-ium 2-oxide Traditional Name: 4-(3-imidazol-1-ylphenyl)-1-(2-phenylethynyl)-3H-diazepin-2-ium 2-oxide Formula: C22H17N4O+ MolecularWeight: 353.39658

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Descriptors Computed from Structure

Canonical SMILES:

C1C(=CC=CN([N+]1=O)C#CC2=CC=CC=C2)C3=CC(=CC=C3)N4C=CN=C4

Isomeric SMILES

C1C(=CC=CN([N+]1=O)C#CC2=CC=CC=C2)C3=CC(=CC=C3)N4C=CN=C4

InChI

InChI=1S/C22H17N4O/c27-26-17-21(20-8-4-10-22(16-20)24-15-12-23-18-24)9-5-13-25(26)14-11-19-6-2-1-3-7-19/h1-10,12-13,15-16,18H,17H2/q+1