tert-butyl 4-[[1-(cyanomethyl)-6-methyl-pyridin-1-ium-3-yl]methyl]piperazine-1-carboxylate bromide

Systemtic Name: tert-butyl 4-[[1-(cyanomethyl)-6-methyl-pyridin-1-ium-3-yl]methyl]piperazine-1-carboxylate bromide Openeye Name: tert-butyl 4-[[1-(cyanomethyl)-6-methyl-pyridin-1-ium-3-yl]methyl]piperazine-1-carboxylate bromide CAS Name: 4-[[1-(cyanomethyl)-6-methyl-3-pyridin-1-iumyl]methyl]-1-piperazinecarboxylic acid tert-butyl ester bromide IUPAC Name: tert-butyl 4-[[1-(cyanomethyl)-6-methylpyridin-1-ium-3-yl]methyl]piperazine-1-carboxylate bromide Traditional Name: 4-[[1-(cyanomethyl)-6-methyl-pyridin-1-ium-3-yl]methyl]piperazine-1-carboxylic acid tert-butyl ester bromide Formula: C18H27BrN4O2 MolecularWeight: 411.33658

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[N+](C=C(C=C1)CN2CCN(CC2)C(=O)OC(C)(C)C)CC#N.[Br-]

Isomeric SMILES

CC1=[N+](C=C(C=C1)CN2CCN(CC2)C(=O)OC(C)(C)C)CC#N.[Br-]

InChI

InChI=1S/C18H27N4O2.BrH/c1-15-5-6-16(14-22(15)8-7-19)13-20-9-11-21(12-10-20)17(23)24-18(2,3)4;/h5-6,14H,8-13H2,1-4H3;1H/q+1;/p-1