2-[3-(dioctadecylamino)-6-[methyl(octadecyl)azaniumylidene]xanthen-9-yl]benzoate

Systemtic Name: 2-[3-(dioctadecylamino)-6-[methyl(octadecyl)azaniumylidene]xanthen-9-yl]benzoate Openeye Name: 2-[3-(dioctadecylamino)-6-[methyl(octadecyl)iminio]xanthen-9-yl]benzoate CAS Name: 2-[3-(dioctadecylamino)-6-[methyl(octadecyl)iminio]-9-xanthenyl]benzoate IUPAC Name: 2-[3-(dioctadecylamino)-6-[methyl(octadecyl)azaniumylidene]xanthen-9-yl]benzoate Traditional Name: 2-[3-(distearylamino)-6-[methyl(octadecyl)iminio]xanthen-9-yl]benzoate Formula: C75H123N2O3- MolecularWeight: 1100.79072

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C75H124N2O3/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-52-61-76(4)66-57-59-70-72(64-66)80-73-65-67(58-60-71(73)74(70)68-55-50-51-56-69(68)75(78)79)77(62-53-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)63-54-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h5,50-51,55-60,64-65H,6-49,52-54,61-63H2,1-4H3,(H,78,79)/p-1