1-ethyl-4-octadecylsulfonyl-1-(phenylmethyl)piperazin-1-ium bromide

Systemtic Name: 1-ethyl-4-octadecylsulfonyl-1-(phenylmethyl)piperazin-1-ium bromide Openeye Name: 1-benzyl-1-ethyl-4-octadecylsulfonyl-piperazin-1-ium bromide CAS Name: 1-ethyl-4-octadecylsulfonyl-1-(phenylmethyl)piperazin-1-ium bromide IUPAC Name: 1-benzyl-1-ethyl-4-octadecylsulfonylpiperazin-1-ium bromide Traditional Name: 1-benzyl-1-ethyl-4-stearylsulfonyl-piperazin-1-ium bromide Formula: C31H57BrN2O2S MolecularWeight: 601.76548

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCS(=O)(=O)N1CC[N+](CC1)(CC)CC2=CC=CC=C2.[Br-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCCS(=O)(=O)N1CC[N+](CC1)(CC)CC2=CC=CC=C2.[Br-]

InChI

InChI=1S/C31H57N2O2S.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-29-36(34,35)32-25-27-33(4-2,28-26-32)30-31-23-20-19-21-24-31;/h19-21,23-24H,3-18,22,25-30H2,1-2H3;1H/q+1;/p-1