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

Systemtic Name: tert-butyl 4-[3-cyano-6-(2,4-dichlorophenyl)pyridin-1-ium-2-yl]piperazine-1-carboxylate Openeye Name: tert-butyl 4-[3-cyano-6-(2,4-dichlorophenyl)pyridin-1-ium-2-yl]piperazine-1-carboxylate CAS Name: 4-[3-cyano-6-(2,4-dichlorophenyl)-2-pyridin-1-iumyl]-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[3-cyano-6-(2,4-dichlorophenyl)pyridin-1-ium-2-yl]piperazine-1-carboxylate Traditional Name: 4-[3-cyano-6-(2,4-dichlorophenyl)pyridin-1-ium-2-yl]piperazine-1-carboxylic acid tert-butyl ester Formula: C21H23Cl2N4O2+ MolecularWeight: 434.33892

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCN(CC1)C2=C(C=CC(=[NH+]2)C3=C(C=C(C=C3)Cl)Cl)C#N

Isomeric SMILES

CC(C)(C)OC(=O)N1CCN(CC1)C2=C(C=CC(=[NH+]2)C3=C(C=C(C=C3)Cl)Cl)C#N

InChI

InChI=1S/C21H22Cl2N4O2/c1-21(2,3)29-20(28)27-10-8-26(9-11-27)19-14(13-24)4-7-18(25-19)16-6-5-15(22)12-17(16)23/h4-7,12H,8-11H2,1-3H3/p+1