1,5-bis(oxidanyl)pentan-3-yl-[(E)-octadec-9-enyl]azanium; methyl sulfate

Systemtic Name: 1,5-bis(oxidanyl)pentan-3-yl-[(E)-octadec-9-enyl]azanium; methyl sulfate Openeye Name: [3-hydroxy-1-(2-hydroxyethyl)propyl]-[(E)-octadec-9-enyl]ammonium; methyl sulfate CAS Name: 1,5-dihydroxypentan-3-yl-[(E)-octadec-9-enyl]ammonium; methyl sulfate IUPAC Name: 1,5-dihydroxypentan-3-yl-[(E)-octadec-9-enyl]azanium; methyl sulfate Traditional Name: [3-hydroxy-1-(2-hydroxyethyl)propyl]-[(E)-octadec-9-enyl]ammonium; methyl sulfate Formula: C24H51NO6S MolecularWeight: 481.72984

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC=CCCCCCCCC[NH2+]C(CCO)CCO.COS(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCC/C=C/CCCCCCCC[NH2+]C(CCO)CCO.COS(=O)(=O)[O-]

InChI

InChI=1S/C23H47NO2.CH4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-23(18-21-25)19-22-26;1-5-6(2,3)4/h9-10,23-26H,2-8,11-22H2,1H3;1H3,(H,2,3,4)/b10-9+;