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

Systemtic Name: 2-azanyl-3-[1-[bis(azanyl)methylideneamino]-4-chloranyl-isoquinolin-7-yl]sulfonyl-benzoic acid Openeye Name: 2-amino-3-[(4-chloro-1-guanidino-7-isoquinolyl)sulfonyl]benzoic acid CAS Name: 2-amino-3-[[4-chloro-1-(diaminomethylideneamino)-7-isoquinolinyl]sulfonyl]benzoic acid IUPAC Name: 2-amino-3-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylbenzoic acid Traditional Name: 2-amino-3-[(4-chloro-1-guanidino-7-isoquinolyl)sulfonyl]benzoic acid Formula: C17H14ClN5O4S MolecularWeight: 419.84216

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H14ClN5O4S/c18-12-7-22-15(23-17(20)21)11-6-8(4-5-9(11)12)28(26,27)13-3-1-2-10(14(13)19)16(24)25/h1-7H,19H2,(H,24,25)(H4,20,21,22,23)