tert-butyl 4-(cyanomethyl)-4-(pyridin-2-ylmethyl)piperazin-4-ium-1-carboxylate bromide

Systemtic Name: tert-butyl 4-(cyanomethyl)-4-(pyridin-2-ylmethyl)piperazin-4-ium-1-carboxylate bromide Openeye Name: tert-butyl 4-(cyanomethyl)-4-(2-pyridylmethyl)piperazin-4-ium-1-carboxylate bromide CAS Name: 4-(cyanomethyl)-4-(2-pyridinylmethyl)-1-piperazin-4-iumcarboxylic acid tert-butyl ester bromide IUPAC Name: tert-butyl 4-(cyanomethyl)-4-(pyridin-2-ylmethyl)piperazin-4-ium-1-carboxylate bromide Traditional Name: 4-(cyanomethyl)-4-(2-pyridylmethyl)piperazin-4-ium-1-carboxylic acid tert-butyl ester bromide Formula: C17H25BrN4O2 MolecularWeight: 397.31

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CC[N+](CC1)(CC#N)CC2=CC=CC=N2.[Br-]

Isomeric SMILES

CC(C)(C)OC(=O)N1CC[N+](CC1)(CC#N)CC2=CC=CC=N2.[Br-]

InChI

InChI=1S/C17H25N4O2.BrH/c1-17(2,3)23-16(22)20-9-12-21(11-7-18,13-10-20)14-15-6-4-5-8-19-15;/h4-6,8H,9-14H2,1-3H3;1H/q+1;/p-1