[6-(diethylamino)-9-[4-[[6-oxidanylidene-6-[2-[2-[2-[4-[2-oxidanylidene-2-(6-oxidanylidene-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]hexyl]sulfamoyl]-2-sulfo-phenyl]xanthen-3-ylidene]-diethyl-azanium

Systemtic Name: [6-(diethylamino)-9-[4-[[6-oxidanylidene-6-[2-[2-[2-[4-[2-oxidanylidene-2-(6-oxidanylidene-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]hexyl]sulfamoyl]-2-sulfo-phenyl]xanthen-3-ylidene]-diethyl-azanium Openeye Name: [6-(diethylamino)-9-[4-[[6-oxo-6-[2-[2-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]hexyl]sulfamoyl]-2-sulfo-phenyl]xanthen-3-ylidene]-diethyl-ammonium CAS Name: [6-(diethylamino)-9-[4-[[6-oxo-6-[2-[2-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]-1-piperazinyl]ethoxy]ethoxy]ethylamino]hexyl]sulfamoyl]-2-sulfophenyl]-3-xanthenylidene]-diethylammonium IUPAC Name: [6-(diethylamino)-9-[4-[[6-oxo-6-[2-[2-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]hexyl]sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium Traditional Name: [6-(diethylamino)-9-[4-[[6-keto-6-[2-[2-[2-[4-[2-keto-2-(6-keto-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazino]ethoxy]ethoxy]ethylamino]hexyl]sulfamoyl]-2-sulfo-phenyl]xanthen-3-ylidene]-diethyl-ammonium Formula: C57H72N9O11S2+ MolecularWeight: 1123.36528

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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)NCCCCCC(=O)NCCOCCOCCN5CCN(CC5)CC(=O)N6C7=CC=CC=C7C(=O)NC8=C6N=CC=C8)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)NCCCCCC(=O)NCCOCCOCCN5CCN(CC5)CC(=O)N6C7=CC=CC=C7C(=O)NC8=C6N=CC=C8)S(=O)(=O)O

InChI

InChI=1S/C57H71N9O11S2/c1-5-64(6-2)41-19-22-45-50(37-41)77-51-38-42(65(7-3)8-4)20-23-46(51)55(45)47-24-21-43(39-52(47)79(72,73)74)78(70,71)60-26-13-9-10-18-53(67)58-27-33-75-35-36-76-34-32-62-28-30-63(31-29-62)40-54(68)66-49-17-12-11-15-44(49)57(69)61-48-16-14-25-59-56(48)66/h11-12,14-17,19-25,37-39,60H,5-10,13,18,26-36,40H2,1-4H3,(H2-,58,61,67,69,72,73,74)/p+1