[2,4-dimethyl-1,5-bis(oxidanyl)pentan-3-yl]-octadecyl-azanium; methyl sulfate

Systemtic Name: [2,4-dimethyl-1,5-bis(oxidanyl)pentan-3-yl]-octadecyl-azanium; methyl sulfate Openeye Name: [3-hydroxy-1-(2-hydroxy-1-methyl-ethyl)-2-methyl-propyl]-octadecyl-ammonium; methyl sulfate CAS Name: (1,5-dihydroxy-2,4-dimethylpentan-3-yl)-octadecylammonium; methyl sulfate IUPAC Name: (1,5-dihydroxy-2,4-dimethylpentan-3-yl)-octadecylazanium; methyl sulfate Traditional Name: [3-hydroxy-1-(2-hydroxy-1-methyl-ethyl)-2-methyl-propyl]-stearyl-ammonium; methyl sulfate Formula: C26H57NO6S MolecularWeight: 511.79888

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CCCCCCCCCCCCCCCCCC[NH2+]C(C(C)CO)C(C)CO.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(23(2)21-27)24(3)22-28;1-5-6(2,3)4/h23-28H,4-22H2,1-3H3;1H3,(H,2,3,4)