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

Systemtic Name: 1-[(3-phenylmethoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepan-1-ium-5-one Openeye Name: 1-[(3-benzyloxyphenyl)methyl]-4-(3-pyridylmethyl)-1,4-diazepan-1-ium-5-one CAS Name: 1-[(3-phenylmethoxyphenyl)methyl]-4-(3-pyridinylmethyl)-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[(3-phenylmethoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepan-1-ium-5-one Traditional Name: 1-(3-benzoxybenzyl)-4-(3-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=CN=CC=C2)CC3=CC(=CC=C3)OCC4=CC=CC=C4

Isomeric SMILES

C1C[NH+](CCN(C1=O)CC2=CN=CC=C2)CC3=CC(=CC=C3)OCC4=CC=CC=C4

InChI

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