7-azanyl-8-oxidanylidene-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate dihydrate dihydrochloride

Systemtic Name: 7-azanyl-8-oxidanylidene-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate dihydrate dihydrochloride Openeye Name: 7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate dihydrate dihydrochloride CAS Name: 7-amino-8-oxo-3-(1-pyridin-1-iumylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate dihydrate dihydrochloride IUPAC Name: 7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate dihydrate dihydrochloride Traditional Name: 7-amino-8-keto-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate dihydrate dihydrochloride Formula: C13H19Cl2N3O5S MolecularWeight: 400.27806

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Descriptors Computed from Structure

Canonical SMILES:

C1C(=C(N2C(S1)C(C2=O)N)C(=O)[O-])C[N+]3=CC=CC=C3.O.O.Cl.Cl

Isomeric SMILES

C1C(=C(N2C(S1)C(C2=O)N)C(=O)[O-])C[N+]3=CC=CC=C3.O.O.Cl.Cl

InChI

InChI=1S/C13H13N3O3S.2ClH.2H2O/c14-9-11(17)16-10(13(18)19)8(7-20-12(9)16)6-15-4-2-1-3-5-15;;;;/h1-5,9,12H,6-7,14H2;2*1H;2*1H2