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

Systemtic Name: 2,6-bis(oxidanyl)heptan-4-yl-octadecyl-azanium; methyl sulfate Openeye Name: [3-hydroxy-1-(2-hydroxypropyl)butyl]-octadecyl-ammonium; methyl sulfate CAS Name: 2,6-dihydroxyheptan-4-yl(octadecyl)ammonium; methyl sulfate IUPAC Name: 2,6-dihydroxyheptan-4-yl(octadecyl)azanium; methyl sulfate Traditional Name: [3-hydroxy-1-(2-hydroxypropyl)butyl]-stearyl-ammonium; methyl sulfate Formula: C26H57NO6S MolecularWeight: 511.79888

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H53NO2.CH4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-25(21-23(2)27)22-24(3)28;1-5-6(2,3)4/h23-28H,4-22H2,1-3H3;1H3,(H,2,3,4)