[9-(2-carboxyphenyl)-6-(octadecylamino)xanthen-3-ylidene]-octadecyl-azanium

Systemtic Name: [9-(2-carboxyphenyl)-6-(octadecylamino)xanthen-3-ylidene]-octadecyl-azanium Openeye Name: [9-(2-carboxyphenyl)-6-(octadecylamino)xanthen-3-ylidene]-octadecyl-ammonium CAS Name: [9-(2-carboxyphenyl)-6-(octadecylamino)-3-xanthenylidene]-octadecylammonium IUPAC Name: [9-(2-carboxyphenyl)-6-(octadecylamino)xanthen-3-ylidene]-octadecylazanium Traditional Name: [9-(2-carboxyphenyl)-6-(stearylamino)xanthen-3-ylidene]-stearyl-ammonium Formula: C56H87N2O3+ MolecularWeight: 836.30158

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCNC1=CC2=C(C=C1)C(=C3C=CC(=[NH+]CCCCCCCCCCCCCCCCCC)C=C3O2)C4=CC=CC=C4C(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCCNC1=CC2=C(C=C1)C(=C3C=CC(=[NH+]CCCCCCCCCCCCCCCCCC)C=C3O2)C4=CC=CC=C4C(=O)O

InChI

InChI=1S/C56H86N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-43-57-47-39-41-51-53(45-47)61-54-46-48(40-42-52(54)55(51)49-37-33-34-38-50(49)56(59)60)58-44-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-42,45-46,57H,3-32,35-36,43-44H2,1-2H3,(H,59,60)/p+1