3-[3-[(1-azanylisoquinolin-5-yl)sulfonyl-(3-azanylpropyl)amino]propyl]benzoic acid

Systemtic Name: 3-[3-[(1-azanylisoquinolin-5-yl)sulfonyl-(3-azanylpropyl)amino]propyl]benzoic acid Openeye Name: 3-[3-[(1-amino-5-isoquinolyl)sulfonyl-(3-aminopropyl)amino]propyl]benzoic acid CAS Name: 3-[3-[(1-amino-5-isoquinolinyl)sulfonyl-(3-aminopropyl)amino]propyl]benzoic acid IUPAC Name: 3-[3-[(1-aminoisoquinolin-5-yl)sulfonyl-(3-aminopropyl)amino]propyl]benzoic acid Traditional Name: 3-[3-[(1-amino-5-isoquinolyl)sulfonyl-(3-aminopropyl)amino]propyl]benzoic acid Formula: C22H26N4O4S MolecularWeight: 442.53124

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)CCCN(CCCN)S(=O)(=O)C2=CC=CC3=C2C=CN=C3N)C(=O)O

Isomeric SMILES

C1=CC(=CC(=C1)CCCN(CCCN)S(=O)(=O)C2=CC=CC3=C2C=CN=C3N)C(=O)O

InChI

InChI=1S/C22H26N4O4S/c23-11-4-14-26(13-3-6-16-5-1-7-17(15-16)22(27)28)31(29,30)20-9-2-8-19-18(20)10-12-25-21(19)24/h1-2,5,7-10,12,15H,3-4,6,11,13-14,23H2,(H2,24,25)(H,27,28)