isoquinolin-2-ium-7-amine; (6S)-7-methyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Systemtic Name: isoquinolin-2-ium-7-amine; (6S)-7-methyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: isoquinolin-2-ium-7-amine; (6S)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: 7-isoquinolin-2-iumamine; (6S)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name: isoquinolin-2-ium-7-amine; (6S)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: isoquinolin-2-ium-7-ylamine; (6S)-8-keto-7-methyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Formula: C17H17N3O3S MolecularWeight: 343.40018

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Descriptors Computed from Structure

Canonical SMILES:

CC1C2N(C1=O)C(=CCS2)C(=O)[O-].C1=CC(=CC2=C1C=C[NH+]=C2)N

Isomeric SMILES

CC1[C@H]2N(C1=O)C(=CCS2)C(=O)[O-].C1=CC(=CC2=C1C=C[NH+]=C2)N

InChI

InChI=1S/C9H8N2.C8H9NO3S/c10-9-2-1-7-3-4-11-6-8(7)5-9;1-4-6(10)9-5(8(11)12)2-3-13-7(4)9/h1-6H,10H2;2,4,7H,3H2,1H3,(H,11,12)/t;4?,7-/m.0/s1