[2,5-bis[[(E)-octadec-9-enoyl]oxy]-3-oxidanyl-hexan-3-yl]-methyl-azanium; methyl sulfate

Systemtic Name: [2,5-bis[[(E)-octadec-9-enoyl]oxy]-3-oxidanyl-hexan-3-yl]-methyl-azanium; methyl sulfate Openeye Name: [1-hydroxy-3-[(E)-octadec-9-enoyl]oxy-1-[1-[(E)-octadec-9-enoyl]oxyethyl]butyl]-methyl-ammonium; methyl sulfate CAS Name: [3-hydroxy-2,5-bis[(E)-1-oxooctadec-9-enoxy]hexan-3-yl]-methylammonium; methyl sulfate IUPAC Name: [3-hydroxy-2,5-bis[[(E)-octadec-9-enoyl]oxy]hexan-3-yl]-methylazanium; methyl sulfate Traditional Name: [1-hydroxy-3-[(E)-octadec-9-enoyl]oxy-1-[1-[(E)-octadec-9-enoyl]oxyethyl]butyl]-methyl-ammonium; methyl sulfate Formula: C44H85NO9S MolecularWeight: 804.212

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C43H81NO5.CH4O4S/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(45)48-39(3)38-43(47,44-5)40(4)49-42(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;1-5-6(2,3)4/h20-23,39-40,44,47H,6-19,24-38H2,1-5H3;1H3,(H,2,3,4)/b22-20+,23-21+;