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

Systemtic Name: tert-butyl 4-(3-cyano-6-pyridin-1-ium-3-yl-pyridin-2-yl)piperazine-1-carboxylate Openeye Name: tert-butyl 4-(3-cyano-6-pyridin-1-ium-3-yl-2-pyridyl)piperazine-1-carboxylate CAS Name: 4-[3-cyano-6-(3-pyridin-1-iumyl)-2-pyridinyl]-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-(3-cyano-6-pyridin-1-ium-3-ylpyridin-2-yl)piperazine-1-carboxylate Traditional Name: 4-(3-cyano-6-pyridin-1-ium-3-yl-2-pyridyl)piperazine-1-carboxylic acid tert-butyl ester Formula: C20H24N5O2+ MolecularWeight: 366.43686

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCN(CC1)C2=C(C=CC(=N2)C3=C[NH+]=CC=C3)C#N

Isomeric SMILES

CC(C)(C)OC(=O)N1CCN(CC1)C2=C(C=CC(=N2)C3=C[NH+]=CC=C3)C#N

InChI

InChI=1S/C20H23N5O2/c1-20(2,3)27-19(26)25-11-9-24(10-12-25)18-15(13-21)6-7-17(23-18)16-5-4-8-22-14-16/h4-8,14H,9-12H2,1-3H3/p+1