[(3S,4R)-2-ethyl-3-propyl-3,4-dihydro-1H-isoquinolin-4-yl]methyl 4-methylbenzenesulfonate

Systemtic Name: [(3S,4R)-2-ethyl-3-propyl-3,4-dihydro-1H-isoquinolin-4-yl]methyl 4-methylbenzenesulfonate Openeye Name: [(3S,4R)-2-ethyl-3-propyl-3,4-dihydro-1H-isoquinolin-4-yl]methyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(3S,4R)-2-ethyl-3-propyl-3,4-dihydro-1H-isoquinolin-4-yl]methyl ester IUPAC Name: [(3S,4R)-2-ethyl-3-propyl-3,4-dihydro-1H-isoquinolin-4-yl]methyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(3S,4R)-2-ethyl-3-propyl-3,4-dihydro-1H-isoquinolin-4-yl]methyl ester Formula: C22H29NO3S MolecularWeight: 387.53556

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1C(C2=CC=CC=C2CN1CC)COS(=O)(=O)C3=CC=C(C=C3)C

Isomeric SMILES

CCC[C@H]1[C@@H](C2=CC=CC=C2CN1CC)COS(=O)(=O)C3=CC=C(C=C3)C

InChI

InChI=1S/C22H29NO3S/c1-4-8-22-21(20-10-7-6-9-18(20)15-23(22)5-2)16-26-27(24,25)19-13-11-17(3)12-14-19/h6-7,9-14,21-22H,4-5,8,15-16H2,1-3H3/t21-,22+/m1/s1