3-[1-[bis(azanyl)methylideneamino]-4-chloranyl-isoquinolin-7-yl]benzoic acid hydrate

Systemtic Name: 3-[1-[bis(azanyl)methylideneamino]-4-chloranyl-isoquinolin-7-yl]benzoic acid hydrate Openeye Name: 3-(4-chloro-1-guanidino-7-isoquinolyl)benzoic acid hydrate CAS Name: 3-[4-chloro-1-(diaminomethylideneamino)-7-isoquinolinyl]benzoic acid hydrate IUPAC Name: 3-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]benzoic acid hydrate Traditional Name: 3-(4-chloro-1-guanidino-7-isoquinolyl)benzoic acid hydrate Formula: C17H15ClN4O3 MolecularWeight: 358.779

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)C(=O)O)C2=CC3=C(C=C2)C(=CN=C3N=C(N)N)Cl.O

Isomeric SMILES

C1=CC(=CC(=C1)C(=O)O)C2=CC3=C(C=C2)C(=CN=C3N=C(N)N)Cl.O

InChI

InChI=1S/C17H13ClN4O2.H2O/c18-14-8-21-15(22-17(19)20)13-7-10(4-5-12(13)14)9-2-1-3-11(6-9)16(23)24;/h1-8H,(H,23,24)(H4,19,20,21,22);1H2