2,6-bis(oxidanyl)heptan-4-yl-(2-octadecanoyloxypropyl)azanium; methyl sulfate

Systemtic Name: 2,6-bis(oxidanyl)heptan-4-yl-(2-octadecanoyloxypropyl)azanium; methyl sulfate Openeye Name: [3-hydroxy-1-(2-hydroxypropyl)butyl]-(2-octadecanoyloxypropyl)ammonium; methyl sulfate CAS Name: 2,6-dihydroxyheptan-4-yl-[2-(1-oxooctadecoxy)propyl]ammonium; methyl sulfate IUPAC Name: 2,6-dihydroxyheptan-4-yl(2-octadecanoyloxypropyl)azanium; methyl sulfate Traditional Name: [3-hydroxy-1-(2-hydroxypropyl)butyl]-(2-stearoyloxypropyl)ammonium; methyl sulfate Formula: C29H61NO8S MolecularWeight: 583.86154

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C28H57NO4.CH4O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(32)33-26(4)23-29-27(21-24(2)30)22-25(3)31;1-5-6(2,3)4/h24-27,29-31H,5-23H2,1-4H3;1H3,(H,2,3,4)