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

Systemtic Name: [9-(2-carboxyphenyl)-6-(octadecylamino)xanthen-3-ylidene]-dioctadecyl-azanium Openeye Name: [9-(2-carboxyphenyl)-6-(octadecylamino)xanthen-3-ylidene]-dioctadecyl-ammonium CAS Name: [9-(2-carboxyphenyl)-6-(octadecylamino)-3-xanthenylidene]-dioctadecylammonium IUPAC Name: [9-(2-carboxyphenyl)-6-(octadecylamino)xanthen-3-ylidene]-dioctadecylazanium Traditional Name: [9-(2-carboxyphenyl)-6-(stearylamino)xanthen-3-ylidene]-distearyl-ammonium Formula: C74H123N2O3+ MolecularWeight: 1088.78002

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C74H122N2O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-51-60-75-65-56-58-69-71(63-65)79-72-64-66(57-59-70(72)73(69)67-54-49-50-55-68(67)74(77)78)76(61-52-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)62-53-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h49-50,54-59,63-64H,4-48,51-53,60-62H2,1-3H3,(H,77,78)/p+1