sodium 3-[(6-chloranyl-2-methyl-1-oxidanylidene-4-phenyl-isoquinolin-3-yl)methylcarbamoylamino]benzoic acid

Systemtic Name: sodium 3-[(6-chloranyl-2-methyl-1-oxidanylidene-4-phenyl-isoquinolin-3-yl)methylcarbamoylamino]benzoic acid Openeye Name: sodium 3-[(6-chloro-2-methyl-1-oxo-4-phenyl-3-isoquinolyl)methylcarbamoylamino]benzoic acid CAS Name: sodium 3-[[[(6-chloro-2-methyl-1-oxo-4-phenyl-3-isoquinolinyl)methylamino]-oxomethyl]amino]benzoic acid IUPAC Name: sodium 3-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methylcarbamoylamino]benzoic acid Traditional Name: sodium 3-[(6-chloro-1-keto-2-methyl-4-phenyl-3-isoquinolyl)methylcarbamoylamino]benzoic acid Formula: C25H20ClN3NaO4+ MolecularWeight: 484.88677

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=C(C2=C(C1=O)C=CC(=C2)Cl)C3=CC=CC=C3)CNC(=O)NC4=CC=CC(=C4)C(=O)O.[Na+]

Isomeric SMILES

CN1C(=C(C2=C(C1=O)C=CC(=C2)Cl)C3=CC=CC=C3)CNC(=O)NC4=CC=CC(=C4)C(=O)O.[Na+]

InChI

InChI=1S/C25H20ClN3O4.Na/c1-29-21(14-27-25(33)28-18-9-5-8-16(12-18)24(31)32)22(15-6-3-2-4-7-15)20-13-17(26)10-11-19(20)23(29)30;/h2-13H,14H2,1H3,(H,31,32)(H2,27,28,33);/q;+1