[2-[4-(dimethylamino)butanoyl-methyl-amino]phenyl]methyl 4-methylbenzenesulfonate

Systemtic Name: [2-[4-(dimethylamino)butanoyl-methyl-amino]phenyl]methyl 4-methylbenzenesulfonate Openeye Name: [2-[4-(dimethylamino)butanoyl-methyl-amino]phenyl]methyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [2-[[4-(dimethylamino)-1-oxobutyl]-methylamino]phenyl]methyl ester IUPAC Name: [2-[4-(dimethylamino)butanoyl-methylamino]phenyl]methyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [2-[4-(dimethylamino)butanoyl-methyl-amino]benzyl] ester Formula: C21H28N2O4S MolecularWeight: 404.52302

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC2=CC=CC=C2N(C)C(=O)CCCN(C)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC2=CC=CC=C2N(C)C(=O)CCCN(C)C

InChI

InChI=1S/C21H28N2O4S/c1-17-11-13-19(14-12-17)28(25,26)27-16-18-8-5-6-9-20(18)23(4)21(24)10-7-15-22(2)3/h5-6,8-9,11-14H,7,10,15-16H2,1-4H3