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

Systemtic Name: [8-(2-diethylaminoethylamino)-5-(hydroxymethyl)-9-oxidanylidene-xanthen-2-yl] 4-methylbenzenesulfonate Openeye Name: [8-(2-diethylaminoethylamino)-5-(hydroxymethyl)-9-oxo-xanthen-2-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [8-(2-diethylaminoethylamino)-5-(hydroxymethyl)-9-oxo-2-xanthenyl] ester IUPAC Name: [8-(2-diethylaminoethylamino)-5-(hydroxymethyl)-9-oxoxanthen-2-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [8-(2-diethylaminoethylamino)-9-keto-5-methylol-xanthen-2-yl] ester Formula: C27H30N2O6S MolecularWeight: 510.6019

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C27H30N2O6S/c1-4-29(5-2)15-14-28-23-12-8-19(17-30)27-25(23)26(31)22-16-20(9-13-24(22)34-27)35-36(32,33)21-10-6-18(3)7-11-21/h6-13,16,28,30H,4-5,14-15,17H2,1-3H3