(1,1-dimethyl-4,4-diphenyl-azepan-1-ium-3-yl) ethanoate bromide

Systemtic Name: (1,1-dimethyl-4,4-diphenyl-azepan-1-ium-3-yl) ethanoate bromide Openeye Name: (1,1-dimethyl-4,4-diphenyl-azepan-1-ium-3-yl) acetate bromide CAS Name: acetic acid (1,1-dimethyl-4,4-diphenyl-3-azepan-1-iumyl) ester bromide IUPAC Name: (1,1-dimethyl-4,4-diphenylazepan-1-ium-3-yl) acetate bromide Traditional Name: acetic acid (1,1-dimethyl-4,4-diphenyl-azepan-1-ium-3-yl) ester bromide Formula: C22H28BrNO2 MolecularWeight: 418.36722

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1C[N+](CCCC1(C2=CC=CC=C2)C3=CC=CC=C3)(C)C.[Br-]

Isomeric SMILES

CC(=O)OC1C[N+](CCCC1(C2=CC=CC=C2)C3=CC=CC=C3)(C)C.[Br-]

InChI

InChI=1S/C22H28NO2.BrH/c1-18(24)25-21-17-23(2,3)16-10-15-22(21,19-11-6-4-7-12-19)20-13-8-5-9-14-20;/h4-9,11-14,21H,10,15-17H2,1-3H3;1H/q+1;/p-1