methyl sulfate; trimethyl-[1-[[(E)-12-oxidanyloctadec-9-enoyl]amino]propyl]azanium

Systemtic Name: methyl sulfate; trimethyl-[1-[[(E)-12-oxidanyloctadec-9-enoyl]amino]propyl]azanium Openeye Name: 1-[[(E)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethyl-ammonium; methyl sulfate CAS Name: 1-[[(E)-12-hydroxy-1-oxooctadec-9-enyl]amino]propyl-trimethylammonium; methyl sulfate IUPAC Name: 1-[[(E)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium; methyl sulfate Traditional Name: 1-[[(E)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethyl-ammonium; methyl sulfate Formula: C25H52N2O6S MolecularWeight: 508.75518

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(CC=CCCCCCCCC(=O)NC(CC)[N+](C)(C)C)O.COS(=O)(=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C24H48N2O2.CH4O4S/c1-6-8-9-16-19-22(27)20-17-14-12-10-11-13-15-18-21-24(28)25-23(7-2)26(3,4)5;1-5-6(2,3)4/h14,17,22-23,27H,6-13,15-16,18-21H2,1-5H3;1H3,(H,2,3,4)/b17-14+;