dimethyl-octadecyl-phenethyl-azanium; methyl sulfate

Systemtic Name: dimethyl-octadecyl-phenethyl-azanium; methyl sulfate Openeye Name: dimethyl-octadecyl-phenethyl-ammonium; methyl sulfate CAS Name: dimethyl-octadecyl-phenethylammonium; methyl sulfate IUPAC Name: dimethyl-octadecyl-phenethylazanium; methyl sulfate Traditional Name: dimethyl-phenethyl-stearyl-ammonium; methyl sulfate Formula: C29H55NO4S MolecularWeight: 513.8163

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC[N+](C)(C)CCC1=CC=CC=C1.COS(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC[N+](C)(C)CCC1=CC=CC=C1.COS(=O)(=O)[O-]

InChI

InChI=1S/C28H52N.CH4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26-29(2,3)27-25-28-23-20-19-21-24-28;1-5-6(2,3)4/h19-21,23-24H,4-18,22,25-27H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1