ethyl 1-[2-(4-bromophenyl)-2-oxidanylidene-ethyl]-3-oxidanyl-1-azoniabicyclo[2.2.2]octane-3-carboxylate

Systemtic Name: ethyl 1-[2-(4-bromophenyl)-2-oxidanylidene-ethyl]-3-oxidanyl-1-azoniabicyclo[2.2.2]octane-3-carboxylate Openeye Name: ethyl 1-[2-(4-bromophenyl)-2-oxo-ethyl]-3-hydroxy-quinuclidin-1-ium-3-carboxylate CAS Name: 1-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-1-azoniabicyclo[2.2.2]octane-3-carboxylic acid ethyl ester IUPAC Name: ethyl 1-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-1-azoniabicyclo[2.2.2]octane-3-carboxylate Traditional Name: 1-[2-(4-bromophenyl)-2-keto-ethyl]-3-hydroxy-quinuclidin-1-ium-3-carboxylic acid ethyl ester Formula: C18H23BrNO4+ MolecularWeight: 397.28352

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(C[N+]2(CCC1CC2)CC(=O)C3=CC=C(C=C3)Br)O

Isomeric SMILES

CCOC(=O)C1(C[N+]2(CCC1CC2)CC(=O)C3=CC=C(C=C3)Br)O

InChI

InChI=1S/C18H23BrNO4/c1-2-24-17(22)18(23)12-20(9-7-14(18)8-10-20)11-16(21)13-3-5-15(19)6-4-13/h3-6,14,23H,2,7-12H2,1H3/q+1