3-[3-[2-azanylethyl-(1-azanyl-4-methyl-isoquinolin-5-yl)sulfonyl-amino]propyl]benzoic acid

Systemtic Name: 3-[3-[2-azanylethyl-(1-azanyl-4-methyl-isoquinolin-5-yl)sulfonyl-amino]propyl]benzoic acid Openeye Name: 3-[3-[2-aminoethyl-[(1-amino-4-methyl-5-isoquinolyl)sulfonyl]amino]propyl]benzoic acid CAS Name: 3-[3-[2-aminoethyl-[(1-amino-4-methyl-5-isoquinolinyl)sulfonyl]amino]propyl]benzoic acid IUPAC Name: 3-[3-[2-aminoethyl-(1-amino-4-methylisoquinolin-5-yl)sulfonylamino]propyl]benzoic acid Traditional Name: 3-[3-[2-aminoethyl-[(1-amino-4-methyl-5-isoquinolyl)sulfonyl]amino]propyl]benzoic acid Formula: C22H26N4O4S MolecularWeight: 442.53124

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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)CCN)N

Isomeric SMILES

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

InChI

InChI=1S/C22H26N4O4S/c1-15-14-25-21(24)18-8-3-9-19(20(15)18)31(29,30)26(12-10-23)11-4-6-16-5-2-7-17(13-16)22(27)28/h2-3,5,7-9,13-14H,4,6,10-12,23H2,1H3,(H2,24,25)(H,27,28)