1-[[1-(5-chloranylpyridin-2-yl)pyrrol-2-yl]methyl]-4-ethyl-1,4-diazepan-1-ium-5-one

Systemtic Name: 1-[[1-(5-chloranylpyridin-2-yl)pyrrol-2-yl]methyl]-4-ethyl-1,4-diazepan-1-ium-5-one Openeye Name: 1-[[1-(5-chloro-2-pyridyl)pyrrol-2-yl]methyl]-4-ethyl-1,4-diazepan-1-ium-5-one CAS Name: 1-[[1-(5-chloro-2-pyridinyl)-2-pyrrolyl]methyl]-4-ethyl-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl]-4-ethyl-1,4-diazepan-1-ium-5-one Traditional Name: 1-[[1-(5-chloro-2-pyridyl)pyrrol-2-yl]methyl]-4-ethyl-1,4-diazepan-1-ium-5-one Formula: C17H22ClN4O+ MolecularWeight: 333.83578

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Descriptors Computed from Structure

Canonical SMILES:

CCN1CC[NH+](CCC1=O)CC2=CC=CN2C3=NC=C(C=C3)Cl

Isomeric SMILES

CCN1CC[NH+](CCC1=O)CC2=CC=CN2C3=NC=C(C=C3)Cl

InChI

InChI=1S/C17H21ClN4O/c1-2-21-11-10-20(9-7-17(21)23)13-15-4-3-8-22(15)16-6-5-14(18)12-19-16/h3-6,8,12H,2,7,9-11,13H2,1H3/p+1