bis(azanyl)methylidene-[4-chloranyl-7-(3-cyanophenyl)isoquinolin-1-yl]azanium benzoate

Systemtic Name: bis(azanyl)methylidene-[4-chloranyl-7-(3-cyanophenyl)isoquinolin-1-yl]azanium benzoate Openeye Name: [4-chloro-7-(3-cyanophenyl)-1-isoquinolyl]-(diaminomethylene)ammonium benzoate CAS Name: [4-chloro-7-(3-cyanophenyl)-1-isoquinolinyl]-(diaminomethylidene)ammonium benzoate IUPAC Name: [4-chloro-7-(3-cyanophenyl)isoquinolin-1-yl]-(diaminomethylidene)azanium benzoate Traditional Name: [4-chloro-7-(3-cyanophenyl)-1-isoquinolyl]-(diaminomethylene)ammonium benzoate Formula: C24H18ClN5O2 MolecularWeight: 443.88502

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(=O)[O-].C1=CC(=CC(=C1)C2=CC3=C(C=C2)C(=CN=C3[NH+]=C(N)N)Cl)C#N

Isomeric SMILES

C1=CC=C(C=C1)C(=O)[O-].C1=CC(=CC(=C1)C2=CC3=C(C=C2)C(=CN=C3[NH+]=C(N)N)Cl)C#N

InChI

InChI=1S/C17H12ClN5.C7H6O2/c18-15-9-22-16(23-17(20)21)14-7-12(4-5-13(14)15)11-3-1-2-10(6-11)8-19;8-7(9)6-4-2-1-3-5-6/h1-7,9H,(H4,20,21,22,23);1-5H,(H,8,9)