2-(5-azanyl-7-bromanyl-1-ethoxycarbonyl-4-oxidanylidene-1H-thieno[3,4-d]pyridazin-3-ium-3-yl)benzoic acid

Systemtic Name: 2-(5-azanyl-7-bromanyl-1-ethoxycarbonyl-4-oxidanylidene-1H-thieno[3,4-d]pyridazin-3-ium-3-yl)benzoic acid Openeye Name: 2-(5-amino-7-bromo-1-ethoxycarbonyl-4-oxo-1H-thieno[3,4-d]pyridazin-3-ium-3-yl)benzoic acid CAS Name: 2-(5-amino-7-bromo-1-ethoxycarbonyl-4-oxo-1H-thieno[3,4-d]pyridazin-3-ium-3-yl)benzoic acid IUPAC Name: 2-(5-amino-7-bromo-1-ethoxycarbonyl-4-oxo-1H-thieno[3,4-d]pyridazin-3-ium-3-yl)benzoic acid Traditional Name: 2-(5-amino-7-bromo-1-carbethoxy-4-keto-1H-thieno[3,4-d]pyridazin-3-ium-3-yl)benzoic acid Formula: C16H13BrN3O5S+ MolecularWeight: 439.26052

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1C2=C(SC(=C2C(=O)[N+](=N1)C3=CC=CC=C3C(=O)O)N)Br

Isomeric SMILES

CCOC(=O)C1C2=C(SC(=C2C(=O)[N+](=N1)C3=CC=CC=C3C(=O)O)N)Br

InChI

InChI=1S/C16H12BrN3O5S/c1-2-25-16(24)11-9-10(13(18)26-12(9)17)14(21)20(19-11)8-6-4-3-5-7(8)15(22)23/h3-6,11H,2H2,1H3,(H2-,18,21,22,23)/p+1