2-[3-[ethenyl(ethyl)amino]-6-[ethyl-[2-(octadecylcarbamoyloxy)ethyl]azaniumylidene]xanthen-9-yl]benzoate

Systemtic Name: 2-[3-[ethenyl(ethyl)amino]-6-[ethyl-[2-(octadecylcarbamoyloxy)ethyl]azaniumylidene]xanthen-9-yl]benzoate Openeye Name: 2-[3-[ethyl-[2-(octadecylcarbamoyloxy)ethyl]iminio]-6-[ethyl(vinyl)amino]xanthen-9-yl]benzoate CAS Name: 2-[3-[ethenyl(ethyl)amino]-6-[ethyl-[2-[(octadecylamino)-oxomethoxy]ethyl]iminio]-9-xanthenyl]benzoate IUPAC Name: 2-[3-[ethenyl(ethyl)amino]-6-[ethyl-[2-(octadecylcarbamoyloxy)ethyl]azaniumylidene]xanthen-9-yl]benzoate Traditional Name: 2-[3-[ethyl-[2-(stearylcarbamoyloxy)ethyl]iminio]-6-[ethyl(vinyl)amino]xanthen-9-yl]benzoate Formula: C47H65N3O5 MolecularWeight: 752.0361

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCNC(=O)OCC[N+](=C1C=CC2=C(C3=C(C=C(C=C3)N(CC)C=C)OC2=C1)C4=CC=CC=C4C(=O)[O-])CC

Isomeric SMILES

CCCCCCCCCCCCCCCCCCNC(=O)OCC[N+](=C1C=CC2=C(C3=C(C=C(C=C3)N(CC)C=C)OC2=C1)C4=CC=CC=C4C(=O)[O-])CC

InChI

InChI=1S/C47H65N3O5/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-32-48-47(53)54-34-33-50(8-4)38-29-31-42-44(36-38)55-43-35-37(49(6-2)7-3)28-30-41(43)45(42)39-26-23-24-27-40(39)46(51)52/h6,23-24,26-31,35-36H,2,5,7-22,25,32-34H2,1,3-4H3,(H-,48,51,52,53)