[(E)-2-azido-1,3-bis(oxidanyl)octadec-4-en-3-yl] benzoate

Systemtic Name: [(E)-2-azido-1,3-bis(oxidanyl)octadec-4-en-3-yl] benzoate Openeye Name: [(E)-1-(1-azido-2-hydroxy-ethyl)-1-hydroxy-hexadec-2-enyl] benzoate CAS Name: benzoic acid [(E)-2-azido-1,3-dihydroxyoctadec-4-en-3-yl] ester IUPAC Name: [(E)-2-azido-1,3-dihydroxyoctadec-4-en-3-yl] benzoate Traditional Name: benzoic acid [(E)-1-(1-azido-2-hydroxy-ethyl)-1-hydroxy-hexadec-2-enyl] ester Formula: C25H39N3O4 MolecularWeight: 445.59486

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCC=CC(C(CO)N=[N+]=[N-])(O)OC(=O)C1=CC=CC=C1

Isomeric SMILES

CCCCCCCCCCCCC/C=C/C(C(CO)N=[N+]=[N-])(O)OC(=O)C1=CC=CC=C1

InChI

InChI=1S/C25H39N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(31,23(21-29)27-28-26)32-24(30)22-18-15-14-16-19-22/h14-20,23,29,31H,2-13,21H2,1H3/b20-17+