[9-[2-carboxy-4-[[5-[[9-(2,4-dicarboxyphenyl)-6-oxidanyl-3-oxidanylidene-9a,10a-dihydroxanthen-4-yl]methylcarbamoyl]furan-2-yl]methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium

Systemtic Name: [9-[2-carboxy-4-[[5-[[9-(2,4-dicarboxyphenyl)-6-oxidanyl-3-oxidanylidene-9a,10a-dihydroxanthen-4-yl]methylcarbamoyl]furan-2-yl]methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium Openeye Name: [9-[2-carboxy-4-[[5-[[9-(2,4-dicarboxyphenyl)-6-hydroxy-3-oxo-9a,10a-dihydroxanthen-4-yl]methylcarbamoyl]-2-furyl]methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-ammonium CAS Name: [9-[2-carboxy-4-[[[5-[[[9-(2,4-dicarboxyphenyl)-6-hydroxy-3-oxo-9a,10a-dihydroxanthen-4-yl]methylamino]-oxomethyl]-2-furanyl]methylamino]-oxomethyl]phenyl]-6-(dimethylamino)-3-xanthenylidene]-dimethylammonium IUPAC Name: [9-[2-carboxy-4-[[5-[[9-(2,4-dicarboxyphenyl)-6-hydroxy-3-oxo-9a,10a-dihydroxanthen-4-yl]methylcarbamoyl]furan-2-yl]methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium Traditional Name: [9-[2-carboxy-4-[[5-[[9-(2,4-dicarboxyphenyl)-6-hydroxy-3-keto-9a,10a-dihydroxanthen-4-yl]methylcarbamoyl]-2-furyl]methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-ammonium Formula: C53H43N4O13+ MolecularWeight: 943.92752

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=C(C=C(C=C4)C(=O)NCC5=CC=C(O5)C(=O)NCC6=C7C(C=CC6=O)C(=C8C=CC(=CC8O7)O)C9=C(C=C(C=C9)C(=O)O)C(=O)O)C(=O)O

Isomeric SMILES

CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=C(C=C(C=C4)C(=O)NCC5=CC=C(O5)C(=O)NCC6=C7C(C=CC6=O)C(=C8C=CC(=CC8O7)O)C9=C(C=C(C=C9)C(=O)O)C(=O)O)C(=O)O

InChI

InChI=1S/C53H42N4O13/c1-56(2)28-7-13-34-43(21-28)69-44-22-29(57(3)4)8-14-35(44)46(34)32-11-5-26(19-38(32)52(64)65)49(60)54-24-31-10-18-42(68-31)50(61)55-25-40-41(59)17-16-37-47(36-15-9-30(58)23-45(36)70-48(37)40)33-12-6-27(51(62)63)20-39(33)53(66)67/h5-23,37,45H,24-25H2,1-4H3,(H5-,54,55,58,60,61,62,63,64,65,66,67)/p+1