3-[3-[3-azanylpropyl(isoquinolin-5-ylsulfonyl)amino]propyl]benzoic acid hydrochloride

Systemtic Name: 3-[3-[3-azanylpropyl(isoquinolin-5-ylsulfonyl)amino]propyl]benzoic acid hydrochloride Openeye Name: 3-[3-[3-aminopropyl(5-isoquinolylsulfonyl)amino]propyl]benzoic acid hydrochloride CAS Name: 3-[3-[3-aminopropyl(5-isoquinolinylsulfonyl)amino]propyl]benzoic acid hydrochloride IUPAC Name: 3-[3-[3-aminopropyl(isoquinolin-5-ylsulfonyl)amino]propyl]benzoic acid hydrochloride Traditional Name: 3-[3-[3-aminopropyl(5-isoquinolylsulfonyl)amino]propyl]benzoic acid hydrochloride Formula: C22H26ClN3O4S MolecularWeight: 463.97754

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)CCCN(CCCN)S(=O)(=O)C2=CC=CC3=C2C=CN=C3)C(=O)O.Cl

Isomeric SMILES

C1=CC(=CC(=C1)CCCN(CCCN)S(=O)(=O)C2=CC=CC3=C2C=CN=C3)C(=O)O.Cl

InChI

InChI=1S/C22H25N3O4S.ClH/c23-11-4-14-25(13-3-6-17-5-1-7-18(15-17)22(26)27)30(28,29)21-9-2-8-19-16-24-12-10-20(19)21;/h1-2,5,7-10,12,15-16H,3-4,6,11,13-14,23H2,(H,26,27);1H