isoquinolin-2-ium; 7-methyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Systemtic Name: isoquinolin-2-ium; 7-methyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: isoquinolin-2-ium; 7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: isoquinolin-2-ium; 7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name: isoquinolin-2-ium; 7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: isoquinolin-2-ium; 8-keto-7-methyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Formula: C17H16N2O3S MolecularWeight: 328.38554

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Descriptors Computed from Structure

Canonical SMILES:

CC1C2N(C1=O)C(=CCS2)C(=O)[O-].C1=CC=C2C=[NH+]C=CC2=C1

Isomeric SMILES

CC1C2N(C1=O)C(=CCS2)C(=O)[O-].C1=CC=C2C=[NH+]C=CC2=C1

InChI

InChI=1S/C9H7N.C8H9NO3S/c1-2-4-9-7-10-6-5-8(9)3-1;1-4-6(10)9-5(8(11)12)2-3-13-7(4)9/h1-7H;2,4,7H,3H2,1H3,(H,11,12)