2-[3-(diethylamino)-6-diethylazaniumylidene-xanthen-9-yl]-5-[[3-oxidanylidene-3-(11-oxidanylideneundecylamino)propyl]sulfamoyl]benzenesulfonate

Systemtic Name: 2-[3-(diethylamino)-6-diethylazaniumylidene-xanthen-9-yl]-5-[[3-oxidanylidene-3-(11-oxidanylideneundecylamino)propyl]sulfamoyl]benzenesulfonate Openeye Name: 2-[3-(diethylamino)-6-diethyliminio-xanthen-9-yl]-5-[[3-oxo-3-(11-oxoundecylamino)propyl]sulfamoyl]benzenesulfonate CAS Name: 2-[3-(diethylamino)-6-diethyliminio-9-xanthenyl]-5-[[3-oxo-3-(11-oxoundecylamino)propyl]sulfamoyl]benzenesulfonate IUPAC Name: 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[3-oxo-3-(11-oxoundecylamino)propyl]sulfamoyl]benzenesulfonate Traditional Name: 2-[3-(diethylamino)-6-diethyliminio-xanthen-9-yl]-5-[[3-keto-3-(11-ketoundecylamino)propyl]sulfamoyl]besylate Formula: C41H56N4O8S2 MolecularWeight: 797.03534

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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)NCCC(=O)NCCCCCCCCCCC=O)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)NCCC(=O)NCCCCCCCCCCC=O)S(=O)(=O)[O-]

InChI

InChI=1S/C41H56N4O8S2/c1-5-44(6-2)31-18-21-34-37(28-31)53-38-29-32(45(7-3)8-4)19-22-35(38)41(34)36-23-20-33(30-39(36)55(50,51)52)54(48,49)43-26-24-40(47)42-25-16-14-12-10-9-11-13-15-17-27-46/h18-23,27-30,43H,5-17,24-26H2,1-4H3,(H-,42,47,50,51,52)