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

Systemtic Name: 1,2-bis[[(E)-octadec-9-enoyl]oxy]propyl-dimethyl-(3-oxidanylpentyl)azanium bromide Openeye Name: 1,2-bis[[(E)-octadec-9-enoyl]oxy]propyl-(3-hydroxypentyl)-dimethyl-ammonium bromide CAS Name: 1,2-bis[(E)-1-oxooctadec-9-enoxy]propyl-(3-hydroxypentyl)-dimethylammonium bromide IUPAC Name: 1,2-bis[[(E)-octadec-9-enoyl]oxy]propyl-(3-hydroxypentyl)-dimethylazanium bromide Traditional Name: 1,2-bis[[(E)-octadec-9-enoyl]oxy]propyl-(3-hydroxypentyl)-dimethyl-ammonium bromide Formula: C46H88BrNO5 MolecularWeight: 815.09862

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C46H88NO5.BrH/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-44(49)51-42(4)46(47(5,6)41-40-43(48)9-3)52-45(50)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-2;/h22-25,42-43,46,48H,7-21,26-41H2,1-6H3;1H/q+1;/p-1/b24-22+,25-23+;