1-[[3-(1-benzofuran-2-yl)-1-(phenylmethyl)pyrazol-4-yl]methyl]-1,4-diazepan-1-ium-5-one

Systemtic Name: 1-[[3-(1-benzofuran-2-yl)-1-(phenylmethyl)pyrazol-4-yl]methyl]-1,4-diazepan-1-ium-5-one Openeye Name: 1-[[3-(benzofuran-2-yl)-1-benzyl-pyrazol-4-yl]methyl]-1,4-diazepan-1-ium-5-one CAS Name: 1-[[3-(2-benzofuranyl)-1-(phenylmethyl)-4-pyrazolyl]methyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-1,4-diazepan-1-ium-5-one Traditional Name: 1-[[3-(benzofuran-2-yl)-1-benzyl-pyrazol-4-yl]methyl]-1,4-diazepan-1-ium-5-one Formula: C24H25N4O2+ MolecularWeight: 401.4809

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCNC1=O)CC2=CN(N=C2C3=CC4=CC=CC=C4O3)CC5=CC=CC=C5

Isomeric SMILES

C1C[NH+](CCNC1=O)CC2=CN(N=C2C3=CC4=CC=CC=C4O3)CC5=CC=CC=C5

InChI

InChI=1S/C24H24N4O2/c29-23-10-12-27(13-11-25-23)16-20-17-28(15-18-6-2-1-3-7-18)26-24(20)22-14-19-8-4-5-9-21(19)30-22/h1-9,14,17H,10-13,15-16H2,(H,25,29)/p+1