2-[3-(3,5-ditert-butyl-4-oxidanyl-phenyl)propanoyloxy]ethyl-hexadecyl-dimethyl-azanium bromide

Systemtic Name: 2-[3-(3,5-ditert-butyl-4-oxidanyl-phenyl)propanoyloxy]ethyl-hexadecyl-dimethyl-azanium bromide Openeye Name: 2-[3-(3,5-ditert-butyl-4-hydroxy-phenyl)propanoyloxy]ethyl-hexadecyl-dimethyl-ammonium bromide CAS Name: 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-oxopropoxy]ethyl-hexadecyl-dimethylammonium bromide IUPAC Name: 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-hexadecyl-dimethylazanium bromide Traditional Name: cetyl-[2-[3-(3,5-ditert-butyl-4-hydroxy-phenyl)propanoyloxy]ethyl]-dimethyl-ammonium bromide Formula: C37H68BrNO3 MolecularWeight: 654.84472

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC[N+](C)(C)CCOC(=O)CCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C.[Br-]

Isomeric SMILES

CCCCCCCCCCCCCCCC[N+](C)(C)CCOC(=O)CCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C.[Br-]

InChI

InChI=1S/C37H67NO3.BrH/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-38(8,9)27-28-41-34(39)25-24-31-29-32(36(2,3)4)35(40)33(30-31)37(5,6)7;/h29-30H,10-28H2,1-9H3;1H