[9-(2-carboxyphenyl)-6-(dioctadecylamino)xanthen-3-ylidene]-dioctadecyl-azanium

Systemtic Name: [9-(2-carboxyphenyl)-6-(dioctadecylamino)xanthen-3-ylidene]-dioctadecyl-azanium Openeye Name: [9-(2-carboxyphenyl)-6-(dioctadecylamino)xanthen-3-ylidene]-dioctadecyl-ammonium CAS Name: [9-(2-carboxyphenyl)-6-(dioctadecylamino)-3-xanthenylidene]-dioctadecylammonium IUPAC Name: [9-(2-carboxyphenyl)-6-(dioctadecylamino)xanthen-3-ylidene]-dioctadecylazanium Traditional Name: [9-(2-carboxyphenyl)-6-[octadecyl(stearyl)amino]xanthen-3-ylidene]-distearyl-ammonium Formula: C92H158N2O3 MolecularWeight: 1340.25052

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC[CH-]C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)C=C3O2)C4=CC=CC=C4C(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC[CH-]C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)C=C3O2)C4=CC=CC=C4C(=O)O

InChI

InChI=1S/C92H158N2O3/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-67-77-93(78-68-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)83-73-75-87-89(81-83)97-90-82-84(74-76-88(90)91(87)85-71-65-66-72-86(85)92(95)96)94(79-69-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)80-70-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h5,65-66,71-76,81-82H,6-64,67-70,77-80H2,1-4H3,(H,95,96)