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

Systemtic Name: 3-[[1-[bis(azanyl)methylideneamino]-4-chloranyl-isoquinolin-7-yl]sulfonylamino]propanoic acid Openeye Name: 3-[(4-chloro-1-guanidino-7-isoquinolyl)sulfonylamino]propanoic acid CAS Name: 3-[[4-chloro-1-(diaminomethylideneamino)-7-isoquinolinyl]sulfonylamino]propanoic acid IUPAC Name: 3-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]propanoic acid Traditional Name: 3-[(4-chloro-1-guanidino-7-isoquinolyl)sulfonylamino]propionic acid Formula: C13H14ClN5O4S MolecularWeight: 371.79936

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C(C=C1S(=O)(=O)NCCC(=O)O)C(=NC=C2Cl)N=C(N)N

Isomeric SMILES

C1=CC2=C(C=C1S(=O)(=O)NCCC(=O)O)C(=NC=C2Cl)N=C(N)N

InChI

InChI=1S/C13H14ClN5O4S/c14-10-6-17-12(19-13(15)16)9-5-7(1-2-8(9)10)24(22,23)18-4-3-11(20)21/h1-2,5-6,18H,3-4H2,(H,20,21)(H4,15,16,17,19)