1-[(4-phenylmethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-ium-5-one

Systemtic Name: 1-[(4-phenylmethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-ium-5-one Openeye Name: 1-[(4-benzyloxyphenyl)methyl]-4-(2-pyridylmethyl)-1,4-diazepan-1-ium-5-one CAS Name: 1-[(4-phenylmethoxyphenyl)methyl]-4-(2-pyridinylmethyl)-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[(4-phenylmethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-ium-5-one Traditional Name: 1-(4-benzoxybenzyl)-4-(2-pyridylmethyl)-1,4-diazepan-1-ium-5-one Formula: C25H28N3O2+ MolecularWeight: 402.50872

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1=O)CC2=CC=CC=N2)CC3=CC=C(C=C3)OCC4=CC=CC=C4

Isomeric SMILES

C1C[NH+](CCN(C1=O)CC2=CC=CC=N2)CC3=CC=C(C=C3)OCC4=CC=CC=C4

InChI

InChI=1S/C25H27N3O2/c29-25-13-15-27(16-17-28(25)19-23-8-4-5-14-26-23)18-21-9-11-24(12-10-21)30-20-22-6-2-1-3-7-22/h1-12,14H,13,15-20H2/p+1