[6-(didodecylamino)-9-(2-octadecoxycarbonylphenyl)xanthen-3-ylidene]-didodecyl-azanium

Systemtic Name: [6-(didodecylamino)-9-(2-octadecoxycarbonylphenyl)xanthen-3-ylidene]-didodecyl-azanium Openeye Name: [6-(didodecylamino)-9-(2-octadecoxycarbonylphenyl)xanthen-3-ylidene]-didodecyl-ammonium CAS Name: [6-(didodecylamino)-9-[2-[octadecoxy(oxo)methyl]phenyl]-3-xanthenylidene]-didodecylammonium IUPAC Name: [6-(didodecylamino)-9-(2-octadecoxycarbonylphenyl)xanthen-3-ylidene]-didodecylazanium Traditional Name: [6-(dilaurylamino)-9-(2-stearyloxycarbonylphenyl)xanthen-3-ylidene]-dilauryl-ammonium Formula: C86H147N2O3+ MolecularWeight: 1257.09898

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCOC(=O)C1=CC=CC=C1C2=C3C=CC(=[N+](CCCCCCCCCCCC)CCCCCCCCCCCC)C=C3OC4=C2C=CC(=C4)N(CCCCCCCCCCCC)CCCCCCCCCCCC

Isomeric SMILES

CCCCCCCCCCCCCCCCCCOC(=O)C1=CC=CC=C1C2=C3C=CC(=[N+](CCCCCCCCCCCC)CCCCCCCCCCCC)C=C3OC4=C2C=CC(=C4)N(CCCCCCCCCCCC)CCCCCCCCCCCC

InChI

InChI=1S/C86H147N2O3/c1-6-11-16-21-26-31-36-37-38-39-40-41-46-51-56-63-74-90-86(89)80-65-58-57-64-79(80)85-81-68-66-77(87(70-59-52-47-42-32-27-22-17-12-7-2)71-60-53-48-43-33-28-23-18-13-8-3)75-83(81)91-84-76-78(67-69-82(84)85)88(72-61-54-49-44-34-29-24-19-14-9-4)73-62-55-50-45-35-30-25-20-15-10-5/h57-58,64-69,75-76H,6-56,59-63,70-74H2,1-5H3/q+1