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

Systemtic Name: 4-[(3-methoxyphenyl)methyl]-1-(1-phenethylpiperidin-1-ium-4-yl)-1,4-diazepan-1-ium-5-one Openeye Name: 4-[(3-methoxyphenyl)methyl]-1-(1-phenethylpiperidin-1-ium-4-yl)-1,4-diazepan-1-ium-5-one CAS Name: 4-[(3-methoxyphenyl)methyl]-1-(1-phenethyl-4-piperidin-1-iumyl)-1,4-diazepan-1-ium-5-one IUPAC Name: 4-[(3-methoxyphenyl)methyl]-1-(1-phenethylpiperidin-1-ium-4-yl)-1,4-diazepan-1-ium-5-one Traditional Name: 4-m-anisyl-1-(1-phenethylpiperidin-1-ium-4-yl)-1,4-diazepan-1-ium-5-one Formula: C26H37N3O2+2 MolecularWeight: 423.59088

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC(=C1)CN2CC[NH+](CCC2=O)C3CC[NH+](CC3)CCC4=CC=CC=C4

Isomeric SMILES

COC1=CC=CC(=C1)CN2CC[NH+](CCC2=O)C3CC[NH+](CC3)CCC4=CC=CC=C4

InChI

InChI=1S/C26H35N3O2/c1-31-25-9-5-8-23(20-25)21-29-19-18-28(17-13-26(29)30)24-11-15-27(16-12-24)14-10-22-6-3-2-4-7-22/h2-9,20,24H,10-19,21H2,1H3/p+2