1,2-bis[[(E)-octadec-9-enoyl]oxy]propyl-dimethyl-(3-oxidanylbutyl)azanium bromide

Systemtic Name: 1,2-bis[[(E)-octadec-9-enoyl]oxy]propyl-dimethyl-(3-oxidanylbutyl)azanium bromide Openeye Name: 1,2-bis[[(E)-octadec-9-enoyl]oxy]propyl-(3-hydroxybutyl)-dimethyl-ammonium bromide CAS Name: 1,2-bis[(E)-1-oxooctadec-9-enoxy]propyl-(3-hydroxybutyl)-dimethylammonium bromide IUPAC Name: 1,2-bis[[(E)-octadec-9-enoyl]oxy]propyl-(3-hydroxybutyl)-dimethylazanium bromide Traditional Name: 1,2-bis[[(E)-octadec-9-enoyl]oxy]propyl-(3-hydroxybutyl)-dimethyl-ammonium bromide Formula: C45H86BrNO5 MolecularWeight: 801.07204

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC=CCCCCCCCC(=O)OC(C)C([N+](C)(C)CCC(C)O)OC(=O)CCCCCCCC=CCCCCCCCC.[Br-]

Isomeric SMILES

CCCCCCCC/C=C/CCCCCCCC(=O)OC(C)C([N+](C)(C)CCC(C)O)OC(=O)CCCCCCC/C=C/CCCCCCCC.[Br-]

InChI

InChI=1S/C45H86NO5.BrH/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(48)50-42(4)45(46(5,6)40-39-41(3)47)51-44(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;/h21-24,41-42,45,47H,7-20,25-40H2,1-6H3;1H/q+1;/p-1/b23-21+,24-22+;