tert-butyl 4-[[1-(cyanomethyl)pyridin-1-ium-3-yl]methyl]piperazine-1-carboxylate bromide

Systemtic Name: tert-butyl 4-[[1-(cyanomethyl)pyridin-1-ium-3-yl]methyl]piperazine-1-carboxylate bromide Openeye Name: tert-butyl 4-[[1-(cyanomethyl)pyridin-1-ium-3-yl]methyl]piperazine-1-carboxylate bromide CAS Name: 4-[[1-(cyanomethyl)-3-pyridin-1-iumyl]methyl]-1-piperazinecarboxylic acid tert-butyl ester bromide IUPAC Name: tert-butyl 4-[[1-(cyanomethyl)pyridin-1-ium-3-yl]methyl]piperazine-1-carboxylate bromide Traditional Name: 4-[[1-(cyanomethyl)pyridin-1-ium-3-yl]methyl]piperazine-1-carboxylic acid tert-butyl ester bromide Formula: C17H25BrN4O2 MolecularWeight: 397.31

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCN(CC1)CC2=C[N+](=CC=C2)CC#N.[Br-]

Isomeric SMILES

CC(C)(C)OC(=O)N1CCN(CC1)CC2=C[N+](=CC=C2)CC#N.[Br-]

InChI

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