[4-oxidanylidene-4-(9-pyren-1-ylnonanoyloxy)butanimidoyl] 9-pyren-1-ylnonanoate

Systemtic Name: [4-oxidanylidene-4-(9-pyren-1-ylnonanoyloxy)butanimidoyl] 9-pyren-1-ylnonanoate Openeye Name: [4-oxo-4-(9-pyren-1-ylnonanoyloxy)butanimidoyl] 9-pyren-1-ylnonanoate CAS Name: 9-(1-pyrenyl)nonanoic acid [1-imino-4-oxo-4-[1-oxo-9-(1-pyrenyl)nonoxy]butyl] ester IUPAC Name: [4-oxo-4-(9-pyren-1-ylnonanoyloxy)butanimidoyl] 9-pyren-1-ylnonanoate Traditional Name: 9-pyren-1-ylpelargonic acid [4-keto-4-(9-pyren-1-ylnonanoyloxy)butanimidoyl] ester Formula: C54H55NO5 MolecularWeight: 798.0182

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CCCCCCCCC(=O)OC(=N)CCC(=O)OC(=O)CCCCCCCCC5=C6C=CC7=CC=CC8=C7C6=C(C=C8)C=C5

Isomeric SMILES

C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CCCCCCCCC(=O)OC(=N)CCC(=O)OC(=O)CCCCCCCCC5=C6C=CC7=CC=CC8=C7C6=C(C=C8)C=C5

InChI

InChI=1S/C54H55NO5/c55-47(59-48(56)21-11-7-3-1-5-9-15-37-23-25-43-29-27-39-17-13-19-41-31-33-45(37)53(43)51(39)41)35-36-50(58)60-49(57)22-12-8-4-2-6-10-16-38-24-26-44-30-28-40-18-14-20-42-32-34-46(38)54(44)52(40)42/h13-14,17-20,23-34,55H,1-12,15-16,21-22,35-36H2