2-[[1-[bis(azanyl)methylideneamino]-4-chloranyl-isoquinolin-7-yl]carbonyl-phenyl-amino]ethanoic acid; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: 2-[[1-[bis(azanyl)methylideneamino]-4-chloranyl-isoquinolin-7-yl]carbonyl-phenyl-amino]ethanoic acid; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 2-(N-(4-chloro-1-guanidino-isoquinoline-7-carbonyl)anilino)acetic acid; 2,2,2-trifluoroacetic acid CAS Name: 2-(N-[[4-chloro-1-(diaminomethylideneamino)-7-isoquinolinyl]-oxomethyl]anilino)acetic acid; 2,2,2-trifluoroacetic acid IUPAC Name: 2-(N-[4-chloro-1-(diaminomethylideneamino)isoquinoline-7-carbonyl]anilino)acetic acid; 2,2,2-trifluoroacetic acid Traditional Name: 2-(N-(4-chloro-1-guanidino-isoquinoline-7-carbonyl)anilino)acetic acid; 2,2,2-trifluoroacetic acid Formula: C21H17ClF3N5O5 MolecularWeight: 511.83839

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H16ClN5O3.C2HF3O2/c20-15-9-23-17(24-19(21)22)14-8-11(6-7-13(14)15)18(28)25(10-16(26)27)12-4-2-1-3-5-12;3-2(4,5)1(6)7/h1-9H,10H2,(H,26,27)(H4,21,22,23,24);(H,6,7)