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

Systemtic Name: 4-[[3-(1-benzofuran-2-yl)-1-(phenylmethyl)pyrazol-4-yl]methyl]-1,4-diazepan-4-ium-1-carbaldehyde Openeye Name: 4-[[3-(benzofuran-2-yl)-1-benzyl-pyrazol-4-yl]methyl]-1,4-diazepan-4-ium-1-carbaldehyde CAS Name: 4-[[3-(2-benzofuranyl)-1-(phenylmethyl)-4-pyrazolyl]methyl]-1,4-diazepan-4-ium-1-carboxaldehyde IUPAC Name: 4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-1,4-diazepan-4-ium-1-carbaldehyde Traditional Name: 4-[[3-(benzofuran-2-yl)-1-benzyl-pyrazol-4-yl]methyl]-1,4-diazepan-4-ium-1-carbaldehyde Formula: C25H27N4O2+ MolecularWeight: 415.50748

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C=O)CC2=CN(N=C2C3=CC4=CC=CC=C4O3)CC5=CC=CC=C5

Isomeric SMILES

C1C[NH+](CCN(C1)C=O)CC2=CN(N=C2C3=CC4=CC=CC=C4O3)CC5=CC=CC=C5

InChI

InChI=1S/C25H26N4O2/c30-19-28-12-6-11-27(13-14-28)17-22-18-29(16-20-7-2-1-3-8-20)26-25(22)24-15-21-9-4-5-10-23(21)31-24/h1-5,7-10,15,18-19H,6,11-14,16-17H2/p+1