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

Systemtic Name: 1-[[1-(5-chloranylpyridin-2-yl)pyrrol-2-yl]methyl]-4-(2-methylpropyl)-1,4-diazepan-1-ium-5-one Openeye Name: 1-[[1-(5-chloro-2-pyridyl)pyrrol-2-yl]methyl]-4-isobutyl-1,4-diazepan-1-ium-5-one CAS Name: 1-[[1-(5-chloro-2-pyridinyl)-2-pyrrolyl]methyl]-4-(2-methylpropyl)-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl]-4-(2-methylpropyl)-1,4-diazepan-1-ium-5-one Traditional Name: 1-[[1-(5-chloro-2-pyridyl)pyrrol-2-yl]methyl]-4-isobutyl-1,4-diazepan-1-ium-5-one Formula: C19H26ClN4O+ MolecularWeight: 361.88894

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1CC[NH+](CCC1=O)CC2=CC=CN2C3=NC=C(C=C3)Cl

Isomeric SMILES

CC(C)CN1CC[NH+](CCC1=O)CC2=CC=CN2C3=NC=C(C=C3)Cl

InChI

InChI=1S/C19H25ClN4O/c1-15(2)13-23-11-10-22(9-7-19(23)25)14-17-4-3-8-24(17)18-6-5-16(20)12-21-18/h3-6,8,12,15H,7,9-11,13-14H2,1-2H3/p+1