tert-butyl 1-butyl-4-(2,3-dimethylphenyl)carbonyl-piperazin-1-ium-1-carboxylate

Systemtic Name: tert-butyl 1-butyl-4-(2,3-dimethylphenyl)carbonyl-piperazin-1-ium-1-carboxylate Openeye Name: tert-butyl 1-butyl-4-(2,3-dimethylbenzoyl)piperazin-1-ium-1-carboxylate CAS Name: 1-butyl-4-[(2,3-dimethylphenyl)-oxomethyl]-1-piperazin-1-iumcarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 1-butyl-4-(2,3-dimethylbenzoyl)piperazin-1-ium-1-carboxylate Traditional Name: 1-butyl-4-(2,3-dimethylbenzoyl)piperazin-1-ium-1-carboxylic acid tert-butyl ester Formula: C22H35N2O3+ MolecularWeight: 375.5249

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1(CCN(CC1)C(=O)C2=C(C(=CC=C2)C)C)C(=O)OC(C)(C)C

Isomeric SMILES

CCCC[N+]1(CCN(CC1)C(=O)C2=C(C(=CC=C2)C)C)C(=O)OC(C)(C)C

InChI

InChI=1S/C22H35N2O3/c1-7-8-14-24(21(26)27-22(4,5)6)15-12-23(13-16-24)20(25)19-11-9-10-17(2)18(19)3/h9-11H,7-8,12-16H2,1-6H3/q+1