2-[3-(diethylamino)-6-diethylazaniumylidene-xanthen-9-yl]-5-(2-sulfanylethylsulfamoyl)benzenesulfonate

Systemtic Name: 2-[3-(diethylamino)-6-diethylazaniumylidene-xanthen-9-yl]-5-(2-sulfanylethylsulfamoyl)benzenesulfonate Openeye Name: 2-[3-(diethylamino)-6-diethyliminio-xanthen-9-yl]-5-(2-sulfanylethylsulfamoyl)benzenesulfonate CAS Name: 2-[3-(diethylamino)-6-diethyliminio-9-xanthenyl]-5-(2-mercaptoethylsulfamoyl)benzenesulfonate IUPAC Name: 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-(2-sulfanylethylsulfamoyl)benzenesulfonate Traditional Name: 2-[3-(diethylamino)-6-diethyliminio-xanthen-9-yl]-5-(2-mercaptoethylsulfamoyl)besylate Formula: C29H35N3O6S3 MolecularWeight: 617.7997

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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)NCCS)S(=O)(=O)[O-]

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)NCCS)S(=O)(=O)[O-]

InChI

InChI=1S/C29H35N3O6S3/c1-5-31(6-2)20-9-12-23-26(17-20)38-27-18-21(32(7-3)8-4)10-13-24(27)29(23)25-14-11-22(19-28(25)41(35,36)37)40(33,34)30-15-16-39/h9-14,17-19,30H,5-8,15-16H2,1-4H3,(H-,35,36,37,39)