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

Systemtic Name: [8-(2-diethylaminoethylamino)-5-(methylcarbamoyloxymethyl)-9-oxidanylidene-xanthen-2-yl] 4-methylbenzenesulfonate Openeye Name: [8-(2-diethylaminoethylamino)-5-(methylcarbamoyloxymethyl)-9-oxo-xanthen-2-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [8-(2-diethylaminoethylamino)-5-(methylcarbamoyloxymethyl)-9-oxo-2-xanthenyl] ester IUPAC Name: [8-(2-diethylaminoethylamino)-5-(methylcarbamoyloxymethyl)-9-oxoxanthen-2-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [8-(2-diethylaminoethylamino)-9-keto-5-(methylcarbamoyloxymethyl)xanthen-2-yl] ester Formula: C29H33N3O7S MolecularWeight: 567.65322

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CCNC1=C2C(=C(C=C1)COC(=O)NC)OC3=C(C2=O)C=C(C=C3)OS(=O)(=O)C4=CC=C(C=C4)C

Isomeric SMILES

CCN(CC)CCNC1=C2C(=C(C=C1)COC(=O)NC)OC3=C(C2=O)C=C(C=C3)OS(=O)(=O)C4=CC=C(C=C4)C

InChI

InChI=1S/C29H33N3O7S/c1-5-32(6-2)16-15-31-24-13-9-20(18-37-29(34)30-4)28-26(24)27(33)23-17-21(10-14-25(23)38-28)39-40(35,36)22-11-7-19(3)8-12-22/h7-14,17,31H,5-6,15-16,18H2,1-4H3,(H,30,34)