tert-butyl 4-(3-bromanyl-5-methoxycarbonyl-pyridin-1-ium-2-yl)piperazine-1-carboxylate

Systemtic Name: tert-butyl 4-(3-bromanyl-5-methoxycarbonyl-pyridin-1-ium-2-yl)piperazine-1-carboxylate Openeye Name: tert-butyl 4-(3-bromo-5-methoxycarbonyl-pyridin-1-ium-2-yl)piperazine-1-carboxylate CAS Name: 4-(3-bromo-5-methoxycarbonyl-2-pyridin-1-iumyl)-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-(3-bromo-5-methoxycarbonylpyridin-1-ium-2-yl)piperazine-1-carboxylate Traditional Name: 4-(3-bromo-5-carbomethoxy-pyridin-1-ium-2-yl)piperazine-1-carboxylic acid tert-butyl ester Formula: C16H23BrN3O4+ MolecularWeight: 401.27552

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H22BrN3O4/c1-16(2,3)24-15(22)20-7-5-19(6-8-20)13-12(17)9-11(10-18-13)14(21)23-4/h9-10H,5-8H2,1-4H3/p+1