3-[(E)-3-isoquinolin-2-ium-2-ylprop-1-enyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 3-[(E)-3-isoquinolin-2-ium-2-ylprop-1-enyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 3-[(E)-3-isoquinolin-2-ium-2-ylprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 3-[(E)-3-(2-isoquinolin-2-iumyl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 3-[(E)-3-isoquinolin-2-ium-2-ylprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 3-[(E)-3-isoquinolin-2-ium-2-ylprop-1-enyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C19H17N2O3S+ MolecularWeight: 353.41488

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Descriptors Computed from Structure

Canonical SMILES:

C1C2N(C1=O)C(=C(CS2)C=CC[N+]3=CC4=CC=CC=C4C=C3)C(=O)O

Isomeric SMILES

C1C2N(C1=O)C(=C(CS2)/C=C/C[N+]3=CC4=CC=CC=C4C=C3)C(=O)O

InChI

InChI=1S/C19H16N2O3S/c22-16-10-17-21(16)18(19(23)24)15(12-25-17)6-3-8-20-9-7-13-4-1-2-5-14(13)11-20/h1-7,9,11,17H,8,10,12H2/p+1/b6-3+