N-tert-butyl-2-[4-[2-oxidanylidene-2-(3-phenylmethoxypropylamino)ethyl]-1,4-diazepan-1-ium-1-yl]ethanamide

Systemtic Name: N-tert-butyl-2-[4-[2-oxidanylidene-2-(3-phenylmethoxypropylamino)ethyl]-1,4-diazepan-1-ium-1-yl]ethanamide Openeye Name: 2-[4-[2-(3-benzyloxypropylamino)-2-oxo-ethyl]-1,4-diazepan-1-ium-1-yl]-N-tert-butyl-acetamide CAS Name: N-tert-butyl-2-[4-[2-oxo-2-(3-phenylmethoxypropylamino)ethyl]-1,4-diazepan-1-ium-1-yl]acetamide IUPAC Name: N-tert-butyl-2-[4-[2-oxo-2-(3-phenylmethoxypropylamino)ethyl]-1,4-diazepan-1-ium-1-yl]acetamide Traditional Name: 2-[4-[2-(3-benzoxypropylamino)-2-keto-ethyl]-1,4-diazepan-1-ium-1-yl]-N-tert-butyl-acetamide Formula: C23H39N4O3+ MolecularWeight: 419.58076

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)CC(=O)NCCCOCC2=CC=CC=C2

Isomeric SMILES

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)CC(=O)NCCCOCC2=CC=CC=C2

InChI

InChI=1S/C23H38N4O3/c1-23(2,3)25-22(29)18-27-13-8-12-26(14-15-27)17-21(28)24-11-7-16-30-19-20-9-5-4-6-10-20/h4-6,9-10H,7-8,11-19H2,1-3H3,(H,24,28)(H,25,29)/p+1