2-[3-methylimino-6-(octadecylamino)xanthen-9-yl]benzoic acid

Systemtic Name: 2-[3-methylimino-6-(octadecylamino)xanthen-9-yl]benzoic acid Openeye Name: 2-[3-methylimino-6-(octadecylamino)xanthen-9-yl]benzoic acid CAS Name: 2-[3-methylimino-6-(octadecylamino)-9-xanthenyl]benzoic acid IUPAC Name: 2-[3-methylimino-6-(octadecylamino)xanthen-9-yl]benzoic acid Traditional Name: 2-[3-methylimino-6-(stearylamino)xanthen-9-yl]benzoic acid Formula: C39H52N2O3 MolecularWeight: 596.84178

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCNC1=CC2=C(C=C1)C(=C3C=CC(=NC)C=C3O2)C4=CC=CC=C4C(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCCNC1=CC2=C(C=C1)C(=C3C=CC(=NC)C=C3O2)C4=CC=CC=C4C(=O)O

InChI

InChI=1S/C39H52N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-41-31-24-26-35-37(29-31)44-36-28-30(40-2)23-25-34(36)38(35)32-21-18-19-22-33(32)39(42)43/h18-19,21-26,28-29,41H,3-17,20,27H2,1-2H3,(H,42,43)