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

Systemtic Name: 1,2-bis[[(E)-octadec-9-enoyl]oxy]propyl-(3-oxidanylhexan-3-yl)azanium bromide Openeye Name: 1,2-bis[[(E)-octadec-9-enoyl]oxy]propyl-(1-ethyl-1-hydroxy-butyl)ammonium bromide CAS Name: 1,2-bis[(E)-1-oxooctadec-9-enoxy]propyl-(3-hydroxyhexan-3-yl)ammonium bromide IUPAC Name: 1,2-bis[[(E)-octadec-9-enoyl]oxy]propyl-(3-hydroxyhexan-3-yl)azanium bromide Traditional Name: 1,2-bis[[(E)-octadec-9-enoyl]oxy]propyl-(1-ethyl-1-hydroxy-butyl)ammonium bromide Formula: C45H86BrNO5 MolecularWeight: 801.07204

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC=CCCCCCCCC(=O)OC(C)C([NH2+]C(CC)(CCC)O)OC(=O)CCCCCCCC=CCCCCCCCC.[Br-]

Isomeric SMILES

CCCCCCCC/C=C/CCCCCCCC(=O)OC(C)C([NH2+]C(CC)(CCC)O)OC(=O)CCCCCCC/C=C/CCCCCCCC.[Br-]

InChI

InChI=1S/C45H85NO5.BrH/c1-6-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-42(47)50-41(5)44(46-45(49,9-4)40-8-3)51-43(48)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-7-2;/h22-25,41,44,46,49H,6-21,26-40H2,1-5H3;1H/b24-22+,25-23+;