1-[4-ethyl-4-[(3-nitrophenyl)methyl]piperazin-4-ium-1-yl]octadecan-1-one bromide

Systemtic Name: 1-[4-ethyl-4-[(3-nitrophenyl)methyl]piperazin-4-ium-1-yl]octadecan-1-one bromide Openeye Name: 1-[4-ethyl-4-[(3-nitrophenyl)methyl]piperazin-4-ium-1-yl]octadecan-1-one bromide CAS Name: 1-[4-ethyl-4-[(3-nitrophenyl)methyl]-1-piperazin-4-iumyl]-1-octadecanone bromide IUPAC Name: 1-[4-ethyl-4-[(3-nitrophenyl)methyl]piperazin-4-ium-1-yl]octadecan-1-one bromide Traditional Name: 1-[4-ethyl-4-(3-nitrobenzyl)piperazin-4-ium-1-yl]octadecan-1-one bromide Formula: C31H54BrN3O3 MolecularWeight: 596.68276

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C31H54N3O3.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-31(35)32-23-25-34(4-2,26-24-32)28-29-20-19-21-30(27-29)33(36)37;/h19-21,27H,3-18,22-26,28H2,1-2H3;1H/q+1;/p-1