tert-butyl 4-oxidanidyl-4-(phenylmethyl)piperazin-4-ium-1-carboxylate hydrate

Systemtic Name: tert-butyl 4-oxidanidyl-4-(phenylmethyl)piperazin-4-ium-1-carboxylate hydrate Openeye Name: tert-butyl 4-benzyl-4-oxido-piperazin-4-ium-1-carboxylate hydrate CAS Name: 4-oxido-4-(phenylmethyl)-1-piperazin-4-iumcarboxylic acid tert-butyl ester hydrate IUPAC Name: tert-butyl 4-benzyl-4-oxidopiperazin-4-ium-1-carboxylate hydrate Traditional Name: 4-benzyl-4-oxido-piperazin-4-ium-1-carboxylic acid tert-butyl ester hydrate Formula: C16H26N2O4 MolecularWeight: 310.38864

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CC[N+](CC1)(CC2=CC=CC=C2)[O-].O

Isomeric SMILES

CC(C)(C)OC(=O)N1CC[N+](CC1)(CC2=CC=CC=C2)[O-].O

InChI

InChI=1S/C16H24N2O3.H2O/c1-16(2,3)21-15(19)17-9-11-18(20,12-10-17)13-14-7-5-4-6-8-14;/h4-8H,9-13H2,1-3H3;1H2