4-[[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-4-ium-1-carbaldehyde

Systemtic Name: 4-[[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-4-ium-1-carbaldehyde Openeye Name: 4-[[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-4-ium-1-carbaldehyde CAS Name: 4-[[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-4-ium-1-carboxaldehyde IUPAC Name: 4-[[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-4-ium-1-carbaldehyde Traditional Name: 4-[[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-4-ium-1-carbaldehyde Formula: C16H21N4O3+ MolecularWeight: 317.36294

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C=O)CC2=NC(=NO2)COC3=CC=CC=C3

Isomeric SMILES

C1C[NH+](CCN(C1)C=O)CC2=NC(=NO2)COC3=CC=CC=C3

InChI

InChI=1S/C16H20N4O3/c21-13-20-8-4-7-19(9-10-20)11-16-17-15(18-23-16)12-22-14-5-2-1-3-6-14/h1-3,5-6,13H,4,7-12H2/p+1