4-[(3-methoxyphenyl)methyl]-1-[1-(phenylmethyl)piperidin-1-ium-4-yl]-1,4-diazepan-1-ium-5-one

Systemtic Name: 4-[(3-methoxyphenyl)methyl]-1-[1-(phenylmethyl)piperidin-1-ium-4-yl]-1,4-diazepan-1-ium-5-one Openeye Name: 1-(1-benzylpiperidin-1-ium-4-yl)-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-ium-5-one CAS Name: 4-[(3-methoxyphenyl)methyl]-1-[1-(phenylmethyl)-4-piperidin-1-iumyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 1-(1-benzylpiperidin-1-ium-4-yl)-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-ium-5-one Traditional Name: 1-(1-benzylpiperidin-1-ium-4-yl)-4-m-anisyl-1,4-diazepan-1-ium-5-one Formula: C25H35N3O2+2 MolecularWeight: 409.5643

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC(=C1)CN2CC[NH+](CCC2=O)C3CC[NH+](CC3)CC4=CC=CC=C4

Isomeric SMILES

COC1=CC=CC(=C1)CN2CC[NH+](CCC2=O)C3CC[NH+](CC3)CC4=CC=CC=C4

InChI

InChI=1S/C25H33N3O2/c1-30-24-9-5-8-22(18-24)20-28-17-16-27(15-12-25(28)29)23-10-13-26(14-11-23)19-21-6-3-2-4-7-21/h2-9,18,23H,10-17,19-20H2,1H3/p+2