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

Systemtic Name: tert-butyl 1-butyl-4-(2,3-dimethylphenyl)-3-oxidanylidene-piperazin-1-ium-1-carboxylate Openeye Name: tert-butyl 1-butyl-4-(2,3-dimethylphenyl)-3-oxo-piperazin-1-ium-1-carboxylate CAS Name: 1-butyl-4-(2,3-dimethylphenyl)-3-oxo-1-piperazin-1-iumcarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 1-butyl-4-(2,3-dimethylphenyl)-3-oxopiperazin-1-ium-1-carboxylate Traditional Name: 1-butyl-4-(2,3-dimethylphenyl)-3-keto-piperazin-1-ium-1-carboxylic acid tert-butyl ester Formula: C21H33N2O3+ MolecularWeight: 361.49832

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1(CCN(C(=O)C1)C2=CC=CC(=C2C)C)C(=O)OC(C)(C)C

Isomeric SMILES

CCCC[N+]1(CCN(C(=O)C1)C2=CC=CC(=C2C)C)C(=O)OC(C)(C)C

InChI

InChI=1S/C21H33N2O3/c1-7-8-13-23(20(25)26-21(4,5)6)14-12-22(19(24)15-23)18-11-9-10-16(2)17(18)3/h9-11H,7-8,12-15H2,1-6H3/q+1