1,1-bis[[(E)-octadec-9-enoyl]oxy]propyl-trimethyl-azanium; methyl sulfate

Systemtic Name: 1,1-bis[[(E)-octadec-9-enoyl]oxy]propyl-trimethyl-azanium; methyl sulfate Openeye Name: 1,1-bis[[(E)-octadec-9-enoyl]oxy]propyl-trimethyl-ammonium; methyl sulfate CAS Name: 1,1-bis[(E)-1-oxooctadec-9-enoxy]propyl-trimethylammonium; methyl sulfate IUPAC Name: 1,1-bis[[(E)-octadec-9-enoyl]oxy]propyl-trimethylazanium; methyl sulfate Traditional Name: 1,1-bis[[(E)-octadec-9-enoyl]oxy]propyl-trimethyl-ammonium; methyl sulfate Formula: C43H83NO8S MolecularWeight: 774.18602

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C42H80NO4.CH4O4S/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40(44)46-42(9-3,43(4,5)6)47-41(45)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-2;1-5-6(2,3)4/h22-25H,7-21,26-39H2,1-6H3;1H3,(H,2,3,4)/q+1;/p-1/b24-22+,25-23+;