4-[hexyl(isoquinolin-5-ylsulfonyl)amino]heptyl 4-methylbenzenesulfonate

Systemtic Name: 4-[hexyl(isoquinolin-5-ylsulfonyl)amino]heptyl 4-methylbenzenesulfonate Openeye Name: 4-[hexyl(5-isoquinolylsulfonyl)amino]heptyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 4-[hexyl(5-isoquinolinylsulfonyl)amino]heptyl ester IUPAC Name: 4-[hexyl(isoquinolin-5-ylsulfonyl)amino]heptyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 4-[hexyl(5-isoquinolylsulfonyl)amino]heptyl ester Formula: C29H40N2O5S2 MolecularWeight: 560.7683

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCN(C(CCC)CCCOS(=O)(=O)C1=CC=C(C=C1)C)S(=O)(=O)C2=CC=CC3=C2C=CN=C3

Isomeric SMILES

CCCCCCN(C(CCC)CCCOS(=O)(=O)C1=CC=C(C=C1)C)S(=O)(=O)C2=CC=CC3=C2C=CN=C3

InChI

InChI=1S/C29H40N2O5S2/c1-4-6-7-8-21-31(37(32,33)29-14-9-12-25-23-30-20-19-28(25)29)26(11-5-2)13-10-22-36-38(34,35)27-17-15-24(3)16-18-27/h9,12,14-20,23,26H,4-8,10-11,13,21-22H2,1-3H3