4-[(4-methoxyphenyl)methyl]-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-1,4-diazepan-1-ium-5-one

Systemtic Name: 4-[(4-methoxyphenyl)methyl]-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-1,4-diazepan-1-ium-5-one Openeye Name: 4-[(4-methoxyphenyl)methyl]-1-[[1-(2-pyridyl)pyrrol-2-yl]methyl]-1,4-diazepan-1-ium-5-one CAS Name: 4-[(4-methoxyphenyl)methyl]-1-[[1-(2-pyridinyl)-2-pyrrolyl]methyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 4-[(4-methoxyphenyl)methyl]-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-1,4-diazepan-1-ium-5-one Traditional Name: 4-p-anisyl-1-[[1-(2-pyridyl)pyrrol-2-yl]methyl]-1,4-diazepan-1-ium-5-one Formula: C23H27N4O2+ MolecularWeight: 391.48608

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)CN2CC[NH+](CCC2=O)CC3=CC=CN3C4=CC=CC=N4

Isomeric SMILES

COC1=CC=C(C=C1)CN2CC[NH+](CCC2=O)CC3=CC=CN3C4=CC=CC=N4

InChI

InChI=1S/C23H26N4O2/c1-29-21-9-7-19(8-10-21)17-26-16-15-25(14-11-23(26)28)18-20-5-4-13-27(20)22-6-2-3-12-24-22/h2-10,12-13H,11,14-18H2,1H3/p+1