2-[3-(3-dotriacontoxypropylamino)-6-(3-dotriacontoxypropylimino)xanthen-9-yl]benzoic acid

Systemtic Name: 2-[3-(3-dotriacontoxypropylamino)-6-(3-dotriacontoxypropylimino)xanthen-9-yl]benzoic acid Openeye Name: 2-[3-(3-dotriacontoxypropylamino)-6-(3-dotriacontoxypropylimino)xanthen-9-yl]benzoic acid CAS Name: 2-[3-(3-dotriacontoxypropylamino)-6-(3-dotriacontoxypropylimino)-9-xanthenyl]benzoic acid IUPAC Name: 2-[3-(3-dotriacontoxypropylamino)-6-(3-dotriacontoxypropylimino)xanthen-9-yl]benzoic acid Traditional Name: 2-[3-(3-dotriacontoxypropylamino)-6-(3-dotriacontoxypropylimino)xanthen-9-yl]benzoic acid Formula: C90H154N2O5 MolecularWeight: 1344.19616

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOCCCNC1=CC2=C(C=C1)C(=C3C=CC(=NCCCOCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)C=C3O2)C4=CC=CC=C4C(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOCCCNC1=CC2=C(C=C1)C(=C3C=CC(=NCCCOCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)C=C3O2)C4=CC=CC=C4C(=O)O

InChI

InChI=1S/C90H154N2O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-63-75-95-77-65-73-91-81-69-71-85-87(79-81)97-88-80-82(70-72-86(88)89(85)83-67-61-62-68-84(83)90(93)94)92-74-66-78-96-76-64-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h61-62,67-72,79-80,91H,3-60,63-66,73-78H2,1-2H3,(H,93,94)