[(3S,4R)-2-ethyl-1-oxidanylidene-3-propyl-3,4-dihydroisoquinolin-4-yl]methyl 4-methylbenzenesulfonate

Systemtic Name: [(3S,4R)-2-ethyl-1-oxidanylidene-3-propyl-3,4-dihydroisoquinolin-4-yl]methyl 4-methylbenzenesulfonate Openeye Name: [(3S,4R)-2-ethyl-1-oxo-3-propyl-3,4-dihydroisoquinolin-4-yl]methyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(3S,4R)-2-ethyl-1-oxo-3-propyl-3,4-dihydroisoquinolin-4-yl]methyl ester IUPAC Name: [(3S,4R)-2-ethyl-1-oxo-3-propyl-3,4-dihydroisoquinolin-4-yl]methyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(3S,4R)-2-ethyl-1-keto-3-propyl-3,4-dihydroisoquinolin-4-yl]methyl ester Formula: C22H27NO4S MolecularWeight: 401.51908

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1C(C2=CC=CC=C2C(=O)N1CC)COS(=O)(=O)C3=CC=C(C=C3)C

Isomeric SMILES

CCC[C@H]1[C@@H](C2=CC=CC=C2C(=O)N1CC)COS(=O)(=O)C3=CC=C(C=C3)C

InChI

InChI=1S/C22H27NO4S/c1-4-8-21-20(15-27-28(25,26)17-13-11-16(3)12-14-17)18-9-6-7-10-19(18)22(24)23(21)5-2/h6-7,9-14,20-21H,4-5,8,15H2,1-3H3/t20-,21+/m1/s1