tert-butyl 4-[[1-(2-ethoxy-2-oxidanylidene-ethyl)pyridin-1-ium-2-yl]methyl]piperazine-1-carboxylate bromide

Systemtic Name: tert-butyl 4-[[1-(2-ethoxy-2-oxidanylidene-ethyl)pyridin-1-ium-2-yl]methyl]piperazine-1-carboxylate bromide Openeye Name: tert-butyl 4-[[1-(2-ethoxy-2-oxo-ethyl)pyridin-1-ium-2-yl]methyl]piperazine-1-carboxylate bromide CAS Name: 4-[[1-(2-ethoxy-2-oxoethyl)-2-pyridin-1-iumyl]methyl]-1-piperazinecarboxylic acid tert-butyl ester bromide IUPAC Name: tert-butyl 4-[[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-2-yl]methyl]piperazine-1-carboxylate bromide Traditional Name: 4-[[1-(2-ethoxy-2-keto-ethyl)pyridin-1-ium-2-yl]methyl]piperazine-1-carboxylic acid tert-butyl ester bromide Formula: C19H30BrN3O4 MolecularWeight: 444.3632

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C[N+]1=CC=CC=C1CN2CCN(CC2)C(=O)OC(C)(C)C.[Br-]

Isomeric SMILES

CCOC(=O)C[N+]1=CC=CC=C1CN2CCN(CC2)C(=O)OC(C)(C)C.[Br-]

InChI

InChI=1S/C19H30N3O4.BrH/c1-5-25-17(23)15-22-9-7-6-8-16(22)14-20-10-12-21(13-11-20)18(24)26-19(2,3)4;/h6-9H,5,10-15H2,1-4H3;1H/q+1;/p-1