[4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]-[4-(pyridin-3-ylmethoxy)phenyl]methanone

Systemtic Name: [4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]-[4-(pyridin-3-ylmethoxy)phenyl]methanone Openeye Name: (4-benzyl-1,4-diazepan-4-ium-1-yl)-[4-(3-pyridylmethoxy)phenyl]methanone CAS Name: [4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]-[4-(3-pyridinylmethoxy)phenyl]methanone IUPAC Name: (4-benzyl-1,4-diazepan-4-ium-1-yl)-[4-(pyridin-3-ylmethoxy)phenyl]methanone Traditional Name: (4-benzyl-1,4-diazepan-4-ium-1-yl)-[4-(3-pyridylmethoxy)phenyl]methanone Formula: C25H28N3O2+ MolecularWeight: 402.50872

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C(=O)C2=CC=C(C=C2)OCC3=CN=CC=C3)CC4=CC=CC=C4

Isomeric SMILES

C1C[NH+](CCN(C1)C(=O)C2=CC=C(C=C2)OCC3=CN=CC=C3)CC4=CC=CC=C4

InChI

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