1-hexadecylpyridin-1-ium; sulfooxy hydrogen sulfate; bromide

Systemtic Name: 1-hexadecylpyridin-1-ium; sulfooxy hydrogen sulfate; bromide Openeye Name: 1-hexadecylpyridin-1-ium; sulfooxy hydrogen sulfate; bromide CAS Name: 1-hexadecylpyridin-1-ium; sulfuric acid sulfooxy ester; bromide IUPAC Name: 1-hexadecylpyridin-1-ium; sulfooxy hydrogen sulfate; bromide Traditional Name: 1-cetylpyridin-1-ium; sulfuric acid sulfoxy ester; bromide Formula: C21H40BrNO8S2 MolecularWeight: 578.5782

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.OS(=O)(=O)OOS(=O)(=O)O.[Br-]

Isomeric SMILES

CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.OS(=O)(=O)OOS(=O)(=O)O.[Br-]

InChI

InChI=1S/C21H38N.BrH.H2O8S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;;1-9(2,3)7-8-10(4,5)6/h15,17-18,20-21H,2-14,16,19H2,1H3;1H;(H,1,2,3)(H,4,5,6)/q+1;;/p-1