tert-butyl 4-[6-(3-bromophenyl)-3-cyano-pyridin-1-ium-2-yl]piperazine-1-carboxylate

Systemtic Name: tert-butyl 4-[6-(3-bromophenyl)-3-cyano-pyridin-1-ium-2-yl]piperazine-1-carboxylate Openeye Name: tert-butyl 4-[6-(3-bromophenyl)-3-cyano-pyridin-1-ium-2-yl]piperazine-1-carboxylate CAS Name: 4-[6-(3-bromophenyl)-3-cyano-2-pyridin-1-iumyl]-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[6-(3-bromophenyl)-3-cyanopyridin-1-ium-2-yl]piperazine-1-carboxylate Traditional Name: 4-[6-(3-bromophenyl)-3-cyano-pyridin-1-ium-2-yl]piperazine-1-carboxylic acid tert-butyl ester Formula: C21H24BrN4O2+ MolecularWeight: 444.34486

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCN(CC1)C2=C(C=CC(=[NH+]2)C3=CC(=CC=C3)Br)C#N

Isomeric SMILES

CC(C)(C)OC(=O)N1CCN(CC1)C2=C(C=CC(=[NH+]2)C3=CC(=CC=C3)Br)C#N

InChI

InChI=1S/C21H23BrN4O2/c1-21(2,3)28-20(27)26-11-9-25(10-12-26)19-16(14-23)7-8-18(24-19)15-5-4-6-17(22)13-15/h4-8,13H,9-12H2,1-3H3/p+1