2-[4-bromanyl-3-[[4-oxidanyl-9,10-bis(oxidanylidene)anthracen-1-yl]amino]phenyl]ethyl 2-hexadecylicosanoate

Systemtic Name: 2-[4-bromanyl-3-[[4-oxidanyl-9,10-bis(oxidanylidene)anthracen-1-yl]amino]phenyl]ethyl 2-hexadecylicosanoate Openeye Name: 2-[4-bromo-3-[(4-hydroxy-9,10-dioxo-1-anthryl)amino]phenyl]ethyl 2-hexadecylicosanoate CAS Name: 2-hexadecyleicosanoic acid 2-[4-bromo-3-[(4-hydroxy-9,10-dioxo-1-anthracenyl)amino]phenyl]ethyl ester IUPAC Name: 2-[4-bromo-3-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl 2-hexadecylicosanoate Traditional Name: 2-cetylarachidic acid 2-[4-bromo-3-[(4-hydroxy-9,10-diketo-1-anthryl)amino]phenyl]ethyl ester Formula: C58H86BrNO5 MolecularWeight: 957.21114

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)C(=O)OCCC1=CC(=C(C=C1)Br)NC2=C3C(=C(C=C2)O)C(=O)C4=CC=CC=C4C3=O

Isomeric SMILES

CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)C(=O)OCCC1=CC(=C(C=C1)Br)NC2=C3C(=C(C=C2)O)C(=O)C4=CC=CC=C4C3=O

InChI

InChI=1S/C58H86BrNO5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-36-47(35-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)58(64)65-44-43-46-39-40-50(59)52(45-46)60-51-41-42-53(61)55-54(51)56(62)48-37-33-34-38-49(48)57(55)63/h33-34,37-42,45,47,60-61H,3-32,35-36,43-44H2,1-2H3