methyl 2-[3-[3-azanylpropyl(isoquinolin-5-ylsulfonyl)amino]propyl]benzoate hydrochloride

Systemtic Name: methyl 2-[3-[3-azanylpropyl(isoquinolin-5-ylsulfonyl)amino]propyl]benzoate hydrochloride Openeye Name: methyl 2-[3-[3-aminopropyl(5-isoquinolylsulfonyl)amino]propyl]benzoate hydrochloride CAS Name: 2-[3-[3-aminopropyl(5-isoquinolinylsulfonyl)amino]propyl]benzoic acid methyl ester hydrochloride IUPAC Name: methyl 2-[3-[3-aminopropyl(isoquinolin-5-ylsulfonyl)amino]propyl]benzoate hydrochloride Traditional Name: 2-[3-[3-aminopropyl(5-isoquinolylsulfonyl)amino]propyl]benzoic acid methyl ester hydrochloride Formula: C23H28ClN3O4S MolecularWeight: 478.00412

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1CCCN(CCCN)S(=O)(=O)C2=CC=CC3=C2C=CN=C3.Cl

Isomeric SMILES

COC(=O)C1=CC=CC=C1CCCN(CCCN)S(=O)(=O)C2=CC=CC3=C2C=CN=C3.Cl

InChI

InChI=1S/C23H27N3O4S.ClH/c1-30-23(27)21-10-3-2-7-18(21)9-5-15-26(16-6-13-24)31(28,29)22-11-4-8-19-17-25-14-12-20(19)22;/h2-4,7-8,10-12,14,17H,5-6,9,13,15-16,24H2,1H3;1H