[8-(2-dimethylaminoethylamino)-5-(methylcarbamoyloxymethyl)-9-oxidanylidene-xanthen-2-yl] 4-methylbenzenesulfonate

Systemtic Name: [8-(2-dimethylaminoethylamino)-5-(methylcarbamoyloxymethyl)-9-oxidanylidene-xanthen-2-yl] 4-methylbenzenesulfonate Openeye Name: [8-(2-dimethylaminoethylamino)-5-(methylcarbamoyloxymethyl)-9-oxo-xanthen-2-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [8-(2-dimethylaminoethylamino)-5-(methylcarbamoyloxymethyl)-9-oxo-2-xanthenyl] ester IUPAC Name: [8-(2-dimethylaminoethylamino)-5-(methylcarbamoyloxymethyl)-9-oxoxanthen-2-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [8-(2-dimethylaminoethylamino)-9-keto-5-(methylcarbamoyloxymethyl)xanthen-2-yl] ester Formula: C27H29N3O7S MolecularWeight: 539.60006

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC3=C(C=C2)OC4=C(C=CC(=C4C3=O)NCCN(C)C)COC(=O)NC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC3=C(C=C2)OC4=C(C=CC(=C4C3=O)NCCN(C)C)COC(=O)NC

InChI

InChI=1S/C27H29N3O7S/c1-17-5-9-20(10-6-17)38(33,34)37-19-8-12-23-21(15-19)25(31)24-22(29-13-14-30(3)4)11-7-18(26(24)36-23)16-35-27(32)28-2/h5-12,15,29H,13-14,16H2,1-4H3,(H,28,32)