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

Systemtic Name: [6-[ethyl(isoquinolin-5-ylsulfonyl)amino]-2-methyl-hexyl] 4-methylbenzenesulfonate Openeye Name: [6-[ethyl(5-isoquinolylsulfonyl)amino]-2-methyl-hexyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [6-[ethyl(5-isoquinolinylsulfonyl)amino]-2-methylhexyl] ester IUPAC Name: [6-[ethyl(isoquinolin-5-ylsulfonyl)amino]-2-methylhexyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [6-[ethyl(5-isoquinolylsulfonyl)amino]-2-methyl-hexyl] ester Formula: C25H32N2O5S2 MolecularWeight: 504.66198

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CCCCC(C)COS(=O)(=O)C1=CC=C(C=C1)C)S(=O)(=O)C2=CC=CC3=C2C=CN=C3

Isomeric SMILES

CCN(CCCCC(C)COS(=O)(=O)C1=CC=C(C=C1)C)S(=O)(=O)C2=CC=CC3=C2C=CN=C3

InChI

InChI=1S/C25H32N2O5S2/c1-4-27(33(28,29)25-10-7-9-22-18-26-16-15-24(22)25)17-6-5-8-21(3)19-32-34(30,31)23-13-11-20(2)12-14-23/h7,9-16,18,21H,4-6,8,17,19H2,1-3H3