[3-[3-[1,3-bis(oxidanylidene)isoindol-2-yl]oxypropoxy]-5-methyl-phenyl] isoquinoline-5-sulfonate

Systemtic Name: [3-[3-[1,3-bis(oxidanylidene)isoindol-2-yl]oxypropoxy]-5-methyl-phenyl] isoquinoline-5-sulfonate Openeye Name: [3-[3-(1,3-dioxoisoindolin-2-yl)oxypropoxy]-5-methyl-phenyl] isoquinoline-5-sulfonate CAS Name: 5-isoquinolinesulfonic acid [3-[3-[(1,3-dioxo-2-isoindolyl)oxy]propoxy]-5-methylphenyl] ester IUPAC Name: [3-[3-(1,3-dioxoisoindol-2-yl)oxypropoxy]-5-methylphenyl] isoquinoline-5-sulfonate Traditional Name: isoquinoline-5-sulfonic acid [3-methyl-5-(3-phthalimidooxypropoxy)phenyl] ester Formula: C27H22N2O7S MolecularWeight: 518.53778

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)OS(=O)(=O)C2=CC=CC3=C2C=CN=C3)OCCCON4C(=O)C5=CC=CC=C5C4=O

Isomeric SMILES

CC1=CC(=CC(=C1)OS(=O)(=O)C2=CC=CC3=C2C=CN=C3)OCCCON4C(=O)C5=CC=CC=C5C4=O

InChI

InChI=1S/C27H22N2O7S/c1-18-14-20(34-12-5-13-35-29-26(30)23-7-2-3-8-24(23)27(29)31)16-21(15-18)36-37(32,33)25-9-4-6-19-17-28-11-10-22(19)25/h2-4,6-11,14-17H,5,12-13H2,1H3