5-[(4-chloranyl-3-oxidanylidene-1-phenyl-butan-2-yl)sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidene-xanthen-9-yl]benzenesulfonate

Systemtic Name: 5-[(4-chloranyl-3-oxidanylidene-1-phenyl-butan-2-yl)sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidene-xanthen-9-yl]benzenesulfonate Openeye Name: 5-[(1-benzyl-3-chloro-2-oxo-propyl)sulfamoyl]-2-[3-(diethylamino)-6-diethyliminio-xanthen-9-yl]benzenesulfonate CAS Name: 5-[(4-chloro-3-oxo-1-phenylbutan-2-yl)sulfamoyl]-2-[3-(diethylamino)-6-diethyliminio-9-xanthenyl]benzenesulfonate IUPAC Name: 5-[(4-chloro-3-oxo-1-phenylbutan-2-yl)sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate Traditional Name: 5-[(1-benzyl-3-chloro-2-keto-propyl)sulfamoyl]-2-[3-(diethylamino)-6-diethyliminio-xanthen-9-yl]besylate Formula: C37H40ClN3O7S2 MolecularWeight: 738.3124

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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)NC(CC5=CC=CC=C5)C(=O)CCl)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)NC(CC5=CC=CC=C5)C(=O)CCl)S(=O)(=O)[O-]

InChI

InChI=1S/C37H40ClN3O7S2/c1-5-40(6-2)26-14-17-29-34(21-26)48-35-22-27(41(7-3)8-4)15-18-30(35)37(29)31-19-16-28(23-36(31)50(45,46)47)49(43,44)39-32(33(42)24-38)20-25-12-10-9-11-13-25/h9-19,21-23,32,39H,5-8,20,24H2,1-4H3