2-[3-(dioctadecylamino)-6-octadecylimino-xanthen-9-yl]benzoic acid

Systemtic Name: 2-[3-(dioctadecylamino)-6-octadecylimino-xanthen-9-yl]benzoic acid Openeye Name: 2-[3-(dioctadecylamino)-6-octadecylimino-xanthen-9-yl]benzoic acid CAS Name: 2-[3-(dioctadecylamino)-6-octadecylimino-9-xanthenyl]benzoic acid IUPAC Name: 2-[3-(dioctadecylamino)-6-octadecyliminoxanthen-9-yl]benzoic acid Traditional Name: 2-[3-(distearylamino)-6-stearylimino-xanthen-9-yl]benzoic acid Formula: C74H122N2O3 MolecularWeight: 1087.77208

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCN=C1C=CC2=C(C3=C(C=C(C=C3)N(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)OC2=C1)C4=CC=CC=C4C(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCCN=C1C=CC2=C(C3=C(C=C(C=C3)N(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)OC2=C1)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)