4-[3-[3-azanylpropyl(isoquinolin-5-ylsulfonyl)amino]propyl]benzoic acid hydrochloride

Systemtic Name: 4-[3-[3-azanylpropyl(isoquinolin-5-ylsulfonyl)amino]propyl]benzoic acid hydrochloride Openeye Name: 4-[3-[3-aminopropyl(5-isoquinolylsulfonyl)amino]propyl]benzoic acid hydrochloride CAS Name: 4-[3-[3-aminopropyl(5-isoquinolinylsulfonyl)amino]propyl]benzoic acid hydrochloride IUPAC Name: 4-[3-[3-aminopropyl(isoquinolin-5-ylsulfonyl)amino]propyl]benzoic acid hydrochloride Traditional Name: 4-[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=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)N(CCCC3=CC=C(C=C3)C(=O)O)CCCN.Cl

Isomeric SMILES

C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)N(CCCC3=CC=C(C=C3)C(=O)O)CCCN.Cl

InChI

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