[6-[isoquinolin-5-ylsulfonyl(methyl)amino]-2-methyl-hexyl] 4-methylbenzenesulfonate

Systemtic Name: [6-[isoquinolin-5-ylsulfonyl(methyl)amino]-2-methyl-hexyl] 4-methylbenzenesulfonate Openeye Name: [6-[5-isoquinolylsulfonyl(methyl)amino]-2-methyl-hexyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [6-[5-isoquinolinylsulfonyl(methyl)amino]-2-methylhexyl] ester IUPAC Name: [6-[isoquinolin-5-ylsulfonyl(methyl)amino]-2-methylhexyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [6-[5-isoquinolylsulfonyl(methyl)amino]-2-methyl-hexyl] ester Formula: C24H30N2O5S2 MolecularWeight: 490.6354

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC(C)CCCCN(C)S(=O)(=O)C2=CC=CC3=C2C=CN=C3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC(C)CCCCN(C)S(=O)(=O)C2=CC=CC3=C2C=CN=C3

InChI

InChI=1S/C24H30N2O5S2/c1-19-10-12-22(13-11-19)33(29,30)31-18-20(2)7-4-5-16-26(3)32(27,28)24-9-6-8-21-17-25-15-14-23(21)24/h6,8-15,17,20H,4-5,7,16,18H2,1-3H3