azepan-2-one; copper; 2-oxidanylideneazepane-3-sulfonic acid; hydrate

Systemtic Name: azepan-2-one; copper; 2-oxidanylideneazepane-3-sulfonic acid; hydrate Openeye Name: azepan-2-one; copper; 2-oxoazepane-3-sulfonic acid; hydrate CAS Name: 2-azepanone; copper; 2-oxo-3-azepanesulfonic acid; hydrate IUPAC Name: azepan-2-one; copper; 2-oxoazepane-3-sulfonic acid; hydrate Traditional Name: azepan-2-one; copper; 2-ketoazepane-3-sulfonic acid; hydrate Formula: C18H35CuN3O7S MolecularWeight: 501.0974

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCC(=O)NCC1.C1CCC(=O)NCC1.C1CCNC(=O)C(C1)S(=O)(=O)O.O.[Cu]

Isomeric SMILES

C1CCC(=O)NCC1.C1CCC(=O)NCC1.C1CCNC(=O)C(C1)S(=O)(=O)O.O.[Cu]

InChI

InChI=1S/C6H11NO4S.2C6H11NO.Cu.H2O/c8-6-5(12(9,10)11)3-1-2-4-7-6;2*8-6-4-2-1-3-5-7-6;;/h5H,1-4H2,(H,7,8)(H,9,10,11);2*1-5H2,(H,7,8);;1H2