1-[(1,3-diphenylpyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-1-ium-5-one

Systemtic Name: 1-[(1,3-diphenylpyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-1-ium-5-one Openeye Name: 1-[(1,3-diphenylpyrazol-4-yl)methyl]-4-(4-pyridylmethyl)-1,4-diazepan-1-ium-5-one CAS Name: 1-[(1,3-diphenyl-4-pyrazolyl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[(1,3-diphenylpyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-1-ium-5-one Traditional Name: 1-[(1,3-diphenylpyrazol-4-yl)methyl]-4-(4-pyridylmethyl)-1,4-diazepan-1-ium-5-one Formula: C27H28N5O+ MolecularWeight: 438.54412

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1=O)CC2=CC=NC=C2)CC3=CN(N=C3C4=CC=CC=C4)C5=CC=CC=C5

Isomeric SMILES

C1C[NH+](CCN(C1=O)CC2=CC=NC=C2)CC3=CN(N=C3C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C27H27N5O/c33-26-13-16-30(17-18-31(26)19-22-11-14-28-15-12-22)20-24-21-32(25-9-5-2-6-10-25)29-27(24)23-7-3-1-4-8-23/h1-12,14-15,21H,13,16-20H2/p+1