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

Systemtic Name: 1-[4-ethyl-4-[(3-nitrophenyl)methyl]piperazin-4-ium-1-yl]hexadecan-1-one bromide Openeye Name: 1-[4-ethyl-4-[(3-nitrophenyl)methyl]piperazin-4-ium-1-yl]hexadecan-1-one bromide CAS Name: 1-[4-ethyl-4-[(3-nitrophenyl)methyl]-1-piperazin-4-iumyl]-1-hexadecanone bromide IUPAC Name: 1-[4-ethyl-4-[(3-nitrophenyl)methyl]piperazin-4-ium-1-yl]hexadecan-1-one bromide Traditional Name: 1-[4-ethyl-4-(3-nitrobenzyl)piperazin-4-ium-1-yl]hexadecan-1-one bromide Formula: C29H50BrN3O3 MolecularWeight: 568.6296

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C29H50N3O3.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-29(33)30-21-23-32(4-2,24-22-30)26-27-18-17-19-28(25-27)31(34)35;/h17-19,25H,3-16,20-24,26H2,1-2H3;1H/q+1;/p-1