[3-(hydroxymethyl)-2,4-bis[[(E)-octadec-9-enoyl]oxy]pentan-3-yl]azanium chloride

Systemtic Name: [3-(hydroxymethyl)-2,4-bis[[(E)-octadec-9-enoyl]oxy]pentan-3-yl]azanium chloride Openeye Name: [1-(hydroxymethyl)-2-[(E)-octadec-9-enoyl]oxy-1-[1-[(E)-octadec-9-enoyl]oxyethyl]propyl]ammonium chloride CAS Name: [3-(hydroxymethyl)-2,4-bis[(E)-1-oxooctadec-9-enoxy]pentan-3-yl]ammonium chloride IUPAC Name: [3-(hydroxymethyl)-2,4-bis[[(E)-octadec-9-enoyl]oxy]pentan-3-yl]azanium chloride Traditional Name: [1-methylol-2-[(E)-octadec-9-enoyl]oxy-1-[1-[(E)-octadec-9-enoyl]oxyethyl]propyl]ammonium chloride Formula: C42H80ClNO5 MolecularWeight: 714.5413

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC=CCCCCCCCC(=O)OC(C)C(CO)(C(C)OC(=O)CCCCCCCC=CCCCCCCCC)[NH3+].[Cl-]

Isomeric SMILES

CCCCCCCC/C=C/CCCCCCCC(=O)OC(C([NH3+])(C(OC(=O)CCCCCCC/C=C/CCCCCCCC)C)CO)C.[Cl-]

InChI

InChI=1S/C42H79NO5.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(45)47-38(3)42(43,37-44)39(4)48-41(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h19-22,38-39,44H,5-18,23-37,43H2,1-4H3;1H/b21-19+,22-20+;