tert-butyl 4-(4-azanyl-4-azanylidene-butyl)piperazine-1-carboxylate; ethanal; ethanoic acid; hydrate

Systemtic Name: tert-butyl 4-(4-azanyl-4-azanylidene-butyl)piperazine-1-carboxylate; ethanal; ethanoic acid; hydrate Openeye Name: acetaldehyde; acetic acid; tert-butyl 4-(4-amino-4-imino-butyl)piperazine-1-carboxylate; hydrate CAS Name: acetaldehyde; acetic acid; 4-(4-amino-4-iminobutyl)-1-piperazinecarboxylic acid tert-butyl ester; hydrate IUPAC Name: acetaldehyde; acetic acid; tert-butyl 4-(4-amino-4-iminobutyl)piperazine-1-carboxylate; hydrate Traditional Name: acetaldehyde; acetic acid; 4-(4-amino-4-imino-butyl)piperazine-1-carboxylic acid tert-butyl ester; hydrate Formula: C17H36N4O6 MolecularWeight: 392.49094

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC=O.CC(=O)O.CC(C)(C)OC(=O)N1CCN(CC1)CCCC(=N)N.O

Isomeric SMILES

CC=O.CC(=O)O.CC(C)(C)OC(=O)N1CCN(CC1)CCCC(=N)N.O

InChI

InChI=1S/C13H26N4O2.C2H4O2.C2H4O.H2O/c1-13(2,3)19-12(18)17-9-7-16(8-10-17)6-4-5-11(14)15;1-2(3)4;1-2-3;/h4-10H2,1-3H3,(H3,14,15);1H3,(H,3,4);2H,1H3;1H2