[4-[3-(1,4-diazepan-2-yl)-2-(isoquinolin-5-ylsulfonylamino)propyl]phenyl] isoquinoline-5-sulfonate

Systemtic Name: [4-[3-(1,4-diazepan-2-yl)-2-(isoquinolin-5-ylsulfonylamino)propyl]phenyl] isoquinoline-5-sulfonate Openeye Name: [4-[3-(1,4-diazepan-2-yl)-2-(5-isoquinolylsulfonylamino)propyl]phenyl] isoquinoline-5-sulfonate CAS Name: 5-isoquinolinesulfonic acid [4-[3-(1,4-diazepan-2-yl)-2-(5-isoquinolinylsulfonylamino)propyl]phenyl] ester IUPAC Name: [4-[3-(1,4-diazepan-2-yl)-2-(isoquinolin-5-ylsulfonylamino)propyl]phenyl] isoquinoline-5-sulfonate Traditional Name: isoquinoline-5-sulfonic acid [4-[3-(1,4-diazepan-2-yl)-2-(5-isoquinolylsulfonylamino)propyl]phenyl] ester Formula: C32H33N5O5S2 MolecularWeight: 631.76492

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Descriptors Computed from Structure

Canonical SMILES:

C1CNCC(NC1)CC(CC2=CC=C(C=C2)OS(=O)(=O)C3=CC=CC4=C3C=CN=C4)NS(=O)(=O)C5=CC=CC6=C5C=CN=C6

Isomeric SMILES

C1CNCC(NC1)CC(CC2=CC=C(C=C2)OS(=O)(=O)C3=CC=CC4=C3C=CN=C4)NS(=O)(=O)C5=CC=CC6=C5C=CN=C6

InChI

InChI=1S/C32H33N5O5S2/c38-43(39,31-6-1-4-24-20-34-16-12-29(24)31)37-26(19-27-22-33-14-3-15-36-27)18-23-8-10-28(11-9-23)42-44(40,41)32-7-2-5-25-21-35-17-13-30(25)32/h1-2,4-13,16-17,20-21,26-27,33,36-37H,3,14-15,18-19,22H2