[6-(diethylamino)-9-[4-[[6-[[1-(4-methylpiperazin-1-yl)-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-5-[(1-methylpyridin-1-ium-3-yl)carbonylamino]-6-oxidanylidene-hexyl]sulfamoyl]-2-sulfo-phenyl]xanthen-3-ylidene]-diethyl-azanium

Systemtic Name: [6-(diethylamino)-9-[4-[[6-[[1-(4-methylpiperazin-1-yl)-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-5-[(1-methylpyridin-1-ium-3-yl)carbonylamino]-6-oxidanylidene-hexyl]sulfamoyl]-2-sulfo-phenyl]xanthen-3-ylidene]-diethyl-azanium Openeye Name: [9-[4-[[6-[[1-benzyl-2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]amino]-5-[(1-methylpyridin-1-ium-3-carbonyl)amino]-6-oxo-hexyl]sulfamoyl]-2-sulfo-phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethyl-ammonium CAS Name: [6-(diethylamino)-9-[4-[[6-[[1-(4-methyl-1-piperazinyl)-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(1-methyl-3-pyridin-1-iumyl)-oxomethyl]amino]-6-oxohexyl]sulfamoyl]-2-sulfophenyl]-3-xanthenylidene]-diethylammonium IUPAC Name: [6-(diethylamino)-9-[4-[[6-[[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]amino]-5-[(1-methylpyridin-1-ium-3-carbonyl)amino]-6-oxohexyl]sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium Traditional Name: [9-[4-[[6-[[1-benzyl-2-keto-2-(4-methylpiperazino)ethyl]amino]-6-keto-5-[(1-methylpyridin-1-ium-3-carbonyl)amino]hexyl]sulfamoyl]-2-sulfo-phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethyl-ammonium Formula: C54H68N8O9S2+2 MolecularWeight: 1037.29592

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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)NCCCCC(C(=O)NC(CC5=CC=CC=C5)C(=O)N6CCN(CC6)C)NC(=O)C7=C[N+](=CC=C7)C)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)NCCCCC(C(=O)NC(CC5=CC=CC=C5)C(=O)N6CCN(CC6)C)NC(=O)C7=C[N+](=CC=C7)C)S(=O)(=O)O

InChI

InChI=1S/C54H66N8O9S2/c1-7-60(8-2)40-21-24-43-48(34-40)71-49-35-41(61(9-3)10-4)22-25-44(49)51(43)45-26-23-42(36-50(45)73(68,69)70)72(66,67)55-27-15-14-20-46(56-52(63)39-19-16-28-59(6)37-39)53(64)57-47(33-38-17-12-11-13-18-38)54(65)62-31-29-58(5)30-32-62/h11-13,16-19,21-26,28,34-37,46-47,55H,7-10,14-15,20,27,29-33H2,1-6H3,(H-2,56,57,63,64,68,69,70)/p+2