tert-butyl 1-[1-(4-cyano-3-methyl-phenyl)hexyl]piperazin-1-ium-1-carboxylate

Systemtic Name: tert-butyl 1-[1-(4-cyano-3-methyl-phenyl)hexyl]piperazin-1-ium-1-carboxylate Openeye Name: tert-butyl 1-[1-(4-cyano-3-methyl-phenyl)hexyl]piperazin-1-ium-1-carboxylate CAS Name: 1-[1-(4-cyano-3-methylphenyl)hexyl]-1-piperazin-1-iumcarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 1-[1-(4-cyano-3-methylphenyl)hexyl]piperazin-1-ium-1-carboxylate Traditional Name: 1-[1-(4-cyano-3-methyl-phenyl)hexyl]piperazin-1-ium-1-carboxylic acid tert-butyl ester Formula: C23H36N3O2+ MolecularWeight: 386.55084

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(C1=CC(=C(C=C1)C#N)C)[N+]2(CCNCC2)C(=O)OC(C)(C)C

Isomeric SMILES

CCCCCC(C1=CC(=C(C=C1)C#N)C)[N+]2(CCNCC2)C(=O)OC(C)(C)C

InChI

InChI=1S/C23H36N3O2/c1-6-7-8-9-21(19-10-11-20(17-24)18(2)16-19)26(14-12-25-13-15-26)22(27)28-23(3,4)5/h10-11,16,21,25H,6-9,12-15H2,1-5H3/q+1