[[1-butyl-3,5-bis(oxidanylidene)piperazin-1-ium-1-yl]-(phenylmethoxycarbonylamino)methyl] 3,3-dimethylbutanoate

Systemtic Name: [[1-butyl-3,5-bis(oxidanylidene)piperazin-1-ium-1-yl]-(phenylmethoxycarbonylamino)methyl] 3,3-dimethylbutanoate Openeye Name: [benzyloxycarbonylamino-(1-butyl-3,5-dioxo-piperazin-1-ium-1-yl)methyl] 3,3-dimethylbutanoate CAS Name: 3,3-dimethylbutanoic acid [(1-butyl-3,5-dioxo-1-piperazin-1-iumyl)-(phenylmethoxycarbonylamino)methyl] ester IUPAC Name: [(1-butyl-3,5-dioxopiperazin-1-ium-1-yl)-(phenylmethoxycarbonylamino)methyl] 3,3-dimethylbutanoate Traditional Name: 3,3-dimethylbutyric acid [benzyloxycarbonylamino-(1-butyl-3,5-diketo-piperazin-1-ium-1-yl)methyl] ester Formula: C23H34N3O6+ MolecularWeight: 448.53256

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1(CC(=O)NC(=O)C1)C(NC(=O)OCC2=CC=CC=C2)OC(=O)CC(C)(C)C

Isomeric SMILES

CCCC[N+]1(CC(=O)NC(=O)C1)C(NC(=O)OCC2=CC=CC=C2)OC(=O)CC(C)(C)C

InChI

InChI=1S/C23H33N3O6/c1-5-6-12-26(14-18(27)24-19(28)15-26)21(32-20(29)13-23(2,3)4)25-22(30)31-16-17-10-8-7-9-11-17/h7-11,21H,5-6,12-16H2,1-4H3,(H-,24,25,27,28,30)/p+1