1-[[4-(3-methyl-3-oxidanyl-but-1-ynyl)phenyl]methyl]-4-(2-methylpropyl)-1,4-diazepan-1-ium-5-one

Systemtic Name: 1-[[4-(3-methyl-3-oxidanyl-but-1-ynyl)phenyl]methyl]-4-(2-methylpropyl)-1,4-diazepan-1-ium-5-one Openeye Name: 1-[[4-(3-hydroxy-3-methyl-but-1-ynyl)phenyl]methyl]-4-isobutyl-1,4-diazepan-1-ium-5-one CAS Name: 1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-4-(2-methylpropyl)-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-4-(2-methylpropyl)-1,4-diazepan-1-ium-5-one Traditional Name: 1-[4-(3-hydroxy-3-methyl-but-1-ynyl)benzyl]-4-isobutyl-1,4-diazepan-1-ium-5-one Formula: C21H31N2O2+ MolecularWeight: 343.48304

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1CC[NH+](CCC1=O)CC2=CC=C(C=C2)C#CC(C)(C)O

Isomeric SMILES

CC(C)CN1CC[NH+](CCC1=O)CC2=CC=C(C=C2)C#CC(C)(C)O

InChI

InChI=1S/C21H30N2O2/c1-17(2)15-23-14-13-22(12-10-20(23)24)16-19-7-5-18(6-8-19)9-11-21(3,4)25/h5-8,17,25H,10,12-16H2,1-4H3/p+1