4-[3-(diethylamino)-6-diethylazaniumylidene-xanthen-9-yl]-3-methylperoxysulfanyl-benzenesulfonate

Systemtic Name: 4-[3-(diethylamino)-6-diethylazaniumylidene-xanthen-9-yl]-3-methylperoxysulfanyl-benzenesulfonate Openeye Name: 4-[3-(diethylamino)-6-diethyliminio-xanthen-9-yl]-3-methylperoxysulfanyl-benzenesulfonate CAS Name: 4-[3-(diethylamino)-6-diethyliminio-9-xanthenyl]-3-(methyldioxythio)benzenesulfonate IUPAC Name: 4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-3-methylperoxysulfanylbenzenesulfonate Traditional Name: 4-[3-(diethylamino)-6-diethyliminio-xanthen-9-yl]-3-(methylperoxythio)besylate Formula: C28H32N2O6S2 MolecularWeight: 556.69348

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=C(C=C4)S(=O)(=O)[O-])SOOC

Isomeric SMILES

CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=C(C=C4)S(=O)(=O)[O-])SOOC

InChI

InChI=1S/C28H32N2O6S2/c1-6-29(7-2)19-10-13-22-25(16-19)35-26-17-20(30(8-3)9-4)11-14-23(26)28(22)24-15-12-21(38(31,32)33)18-27(24)37-36-34-5/h10-18H,6-9H2,1-5H3