2-[3-(diethylamino)-6-diethylazaniumylidene-xanthen-9-yl]-5-piperazin-1-ylsulfonyl-benzenesulfonate

Systemtic Name: 2-[3-(diethylamino)-6-diethylazaniumylidene-xanthen-9-yl]-5-piperazin-1-ylsulfonyl-benzenesulfonate Openeye Name: 2-[3-(diethylamino)-6-diethyliminio-xanthen-9-yl]-5-piperazin-1-ylsulfonyl-benzenesulfonate CAS Name: 2-[3-(diethylamino)-6-diethyliminio-9-xanthenyl]-5-(1-piperazinylsulfonyl)benzenesulfonate IUPAC Name: 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-piperazin-1-ylsulfonylbenzenesulfonate Traditional Name: 2-[3-(diethylamino)-6-diethyliminio-xanthen-9-yl]-5-piperazinosulfonyl-besylate Formula: C31H38N4O6S2 MolecularWeight: 626.78662

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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)N5CCNCC5)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)N5CCNCC5)S(=O)(=O)[O-]

InChI

InChI=1S/C31H38N4O6S2/c1-5-33(6-2)22-9-12-25-28(19-22)41-29-20-23(34(7-3)8-4)10-13-26(29)31(25)27-14-11-24(21-30(27)43(38,39)40)42(36,37)35-17-15-32-16-18-35/h9-14,19-21,32H,5-8,15-18H2,1-4H3