[8-(2-dimethylaminoethylamino)-5-(hydroxymethyl)-9-oxidanylidene-thioxanthen-2-yl] 4-methylbenzenesulfonate

Systemtic Name: [8-(2-dimethylaminoethylamino)-5-(hydroxymethyl)-9-oxidanylidene-thioxanthen-2-yl] 4-methylbenzenesulfonate Openeye Name: [8-(2-dimethylaminoethylamino)-5-(hydroxymethyl)-9-oxo-thioxanthen-2-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [8-(2-dimethylaminoethylamino)-5-(hydroxymethyl)-9-oxo-2-thioxanthenyl] ester IUPAC Name: [8-(2-dimethylaminoethylamino)-5-(hydroxymethyl)-9-oxothioxanthen-2-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [8-(2-dimethylaminoethylamino)-9-keto-5-methylol-thioxanthen-2-yl] ester Formula: C25H26N2O5S2 MolecularWeight: 498.61434

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC3=C(C=C2)SC4=C(C=CC(=C4C3=O)NCCN(C)C)CO

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC3=C(C=C2)SC4=C(C=CC(=C4C3=O)NCCN(C)C)CO

InChI

InChI=1S/C25H26N2O5S2/c1-16-4-8-19(9-5-16)34(30,31)32-18-7-11-22-20(14-18)24(29)23-21(26-12-13-27(2)3)10-6-17(15-28)25(23)33-22/h4-11,14,26,28H,12-13,15H2,1-3H3