hexadecyl-dimethyl-[(1R,2S)-1-oxidanyl-1-phenyl-propan-2-yl]azanium bromide

Systemtic Name: hexadecyl-dimethyl-[(1R,2S)-1-oxidanyl-1-phenyl-propan-2-yl]azanium bromide Openeye Name: hexadecyl-[(1S,2R)-2-hydroxy-1-methyl-2-phenyl-ethyl]-dimethyl-ammonium bromide CAS Name: hexadecyl-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylammonium bromide IUPAC Name: hexadecyl-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium bromide Traditional Name: cetyl-[(1S,2R)-2-hydroxy-1-methyl-2-phenyl-ethyl]-dimethyl-ammonium bromide Formula: C27H50BrNO MolecularWeight: 484.596

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC[N+](C)(C)C(C)C(C1=CC=CC=C1)O.[Br-]

Isomeric SMILES

CCCCCCCCCCCCCCCC[N+](C)(C)[C@@H](C)[C@@H](C1=CC=CC=C1)O.[Br-]

InChI

InChI=1S/C27H50NO.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(3,4)25(2)27(29)26-22-19-18-20-23-26;/h18-20,22-23,25,27,29H,5-17,21,24H2,1-4H3;1H/q+1;/p-1/t25-,27-;/m0./s1