dicyclohexylazanium; 3-(methoxymethyl)-8-oxidanylidene-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Systemtic Name: dicyclohexylazanium; 3-(methoxymethyl)-8-oxidanylidene-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: 7-(benzyloxycarbonylamino)-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate; dicyclohexylammonium CAS Name: dicyclohexylammonium; 3-(methoxymethyl)-8-oxo-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name: dicyclohexylazanium; 3-(methoxymethyl)-8-oxo-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: 7-(benzyloxycarbonylamino)-8-keto-3-(methoxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate; dicyclohexylammonium Formula: C29H41N3O6S MolecularWeight: 559.71734

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Descriptors Computed from Structure

Canonical SMILES:

COCC1=C(N2C(C(C2=O)NC(=O)OCC3=CC=CC=C3)SC1)C(=O)[O-].C1CCC(CC1)[NH2+]C2CCCCC2

Isomeric SMILES

COCC1=C(N2C(C(C2=O)NC(=O)OCC3=CC=CC=C3)SC1)C(=O)[O-].C1CCC(CC1)[NH2+]C2CCCCC2

InChI

InChI=1S/C17H18N2O6S.C12H23N/c1-24-8-11-9-26-15-12(14(20)19(15)13(11)16(21)22)18-17(23)25-7-10-5-3-2-4-6-10;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h2-6,12,15H,7-9H2,1H3,(H,18,23)(H,21,22);11-13H,1-10H2