2-[4-[2-(4-bromanylphenoxy)ethanoyl]-1,4-diazepan-1-ium-1-yl]-N-tert-butyl-ethanamide

Systemtic Name: 2-[4-[2-(4-bromanylphenoxy)ethanoyl]-1,4-diazepan-1-ium-1-yl]-N-tert-butyl-ethanamide Openeye Name: 2-[4-[2-(4-bromophenoxy)acetyl]-1,4-diazepan-1-ium-1-yl]-N-tert-butyl-acetamide CAS Name: 2-[4-[2-(4-bromophenoxy)-1-oxoethyl]-1,4-diazepan-1-ium-1-yl]-N-tert-butylacetamide IUPAC Name: 2-[4-[2-(4-bromophenoxy)acetyl]-1,4-diazepan-1-ium-1-yl]-N-tert-butylacetamide Traditional Name: 2-[4-[2-(4-bromophenoxy)acetyl]-1,4-diazepan-1-ium-1-yl]-N-tert-butyl-acetamide Formula: C19H29BrN3O3+ MolecularWeight: 427.35586

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)C(=O)COC2=CC=C(C=C2)Br

Isomeric SMILES

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)C(=O)COC2=CC=C(C=C2)Br

InChI

InChI=1S/C19H28BrN3O3/c1-19(2,3)21-17(24)13-22-9-4-10-23(12-11-22)18(25)14-26-16-7-5-15(20)6-8-16/h5-8H,4,9-14H2,1-3H3,(H,21,24)/p+1