1-[4-methyl-4-(phenylmethyl)piperazin-4-ium-1-yl]octadecan-1-one bromide

Systemtic Name: 1-[4-methyl-4-(phenylmethyl)piperazin-4-ium-1-yl]octadecan-1-one bromide Openeye Name: 1-(4-benzyl-4-methyl-piperazin-4-ium-1-yl)octadecan-1-one bromide CAS Name: 1-[4-methyl-4-(phenylmethyl)-1-piperazin-4-iumyl]-1-octadecanone bromide IUPAC Name: 1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)octadecan-1-one bromide Traditional Name: 1-(4-benzyl-4-methyl-piperazin-4-ium-1-yl)octadecan-1-one bromide Formula: C30H53BrN2O MolecularWeight: 537.65862

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C30H53N2O.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-30(33)31-24-26-32(2,27-25-31)28-29-21-18-17-19-22-29;/h17-19,21-22H,3-16,20,23-28H2,1-2H3;1H/q+1;/p-1