[4-[2-(Isoquinolin-5-Ylsulfonylamino)-3-(4-Phenylpiperazin-1-Yl)Propyl]Phenyl] Isoquinoline-5-Sulfonate
[CAS# 129695-80-3]

Identification

• Name: [4-[2-(Isoquinolin-5-Ylsulfonylamino)-3-(4-Phenylpiperazin-1-Yl)Propyl]Phenyl] Isoquinoline-5-Sulfonate
• Synonyms: [4-[2-(5-Isoquinolylsulfonylamino)-3-(4-Phenylpiperazin-1-Yl)Propyl]Phenyl] Isoquinoline-5-Sulfonate; 5-Isoquinolinesulfonic Acid [4-[2-(5-Isoquinolylsulfonylamino)-3-(4-Phenyl-1-Piperazinyl)Propyl]Phenyl] Ester; Isoquinoline-5-Sulfonic Acid [4-[2-(5-Isoquinolylsulfonylamino)-3-(4-Phenylpiperazin-1-Yl)Propyl]Phenyl] Ester
• Molecular Formula: C₃₇H₃₅N₅O₅S₂
• Molecular Weight: 693.83
• CAS Registry Number: 129695-80-3
• SMILES: C1=CC=CC=C1N7CCN(CC(N[S](=O)(=O)C3=C2C=CN=CC2=CC=C3)CC4=CC=C(C=C4)O[S](=O)(=O)C6=C5C=CN=CC5=CC=C6)CC7
• InChI: 1S/C37H35N5O5S2/c43-48(44,36-10-4-6-29-25-38-18-16-34(29)36)40-31(27-41-20-22-42(23-21-41)32-8-2-1-3-9-32)24-28-12-14-33(15-13-28)47-49(45,46)37-11-5-7-30-26-39-19-17-35(30)37/h1-19,25-26,31,40H,20-24,27H2
• InChIKey: IWWLVIDLFHBQER-UHFFFAOYSA-N

Properties

• Density: 1.357g/cm³ (Cal.)
• Boiling point: 916.49°C at 760 mmHg (Cal.)
• Flash point: 508.075°C (Cal.)