3-[3-[(1-azanyl-4-methyl-isoquinolin-5-yl)sulfonyl-(3-azanylpropyl)amino]propyl]benzoic acid

Systemtic Name: 3-[3-[(1-azanyl-4-methyl-isoquinolin-5-yl)sulfonyl-(3-azanylpropyl)amino]propyl]benzoic acid Openeye Name: 3-[3-[(1-amino-4-methyl-5-isoquinolyl)sulfonyl-(3-aminopropyl)amino]propyl]benzoic acid CAS Name: 3-[3-[(1-amino-4-methyl-5-isoquinolinyl)sulfonyl-(3-aminopropyl)amino]propyl]benzoic acid IUPAC Name: 3-[3-[(1-amino-4-methylisoquinolin-5-yl)sulfonyl-(3-aminopropyl)amino]propyl]benzoic acid Traditional Name: 3-[3-[(1-amino-4-methyl-5-isoquinolyl)sulfonyl-(3-aminopropyl)amino]propyl]benzoic acid Formula: C23H28N4O4S MolecularWeight: 456.55782

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CN=C(C2=C1C(=CC=C2)S(=O)(=O)N(CCCC3=CC=CC(=C3)C(=O)O)CCCN)N

Isomeric SMILES

CC1=CN=C(C2=C1C(=CC=C2)S(=O)(=O)N(CCCC3=CC=CC(=C3)C(=O)O)CCCN)N

InChI

InChI=1S/C23H28N4O4S/c1-16-15-26-22(25)19-9-3-10-20(21(16)19)32(30,31)27(13-5-11-24)12-4-7-17-6-2-8-18(14-17)23(28)29/h2-3,6,8-10,14-15H,4-5,7,11-13,24H2,1H3,(H2,25,26)(H,28,29)