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

Systemtic Name: 1-[4-ethyl-4-[(3-nitrophenyl)methyl]piperazin-4-ium-1-yl]dodecan-1-one bromide Openeye Name: 1-[4-ethyl-4-[(3-nitrophenyl)methyl]piperazin-4-ium-1-yl]dodecan-1-one bromide CAS Name: 1-[4-ethyl-4-[(3-nitrophenyl)methyl]-1-piperazin-4-iumyl]-1-dodecanone bromide IUPAC Name: 1-[4-ethyl-4-[(3-nitrophenyl)methyl]piperazin-4-ium-1-yl]dodecan-1-one bromide Traditional Name: 1-[4-ethyl-4-(3-nitrobenzyl)piperazin-4-ium-1-yl]dodecan-1-one bromide Formula: C25H42BrN3O3 MolecularWeight: 512.52328

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H42N3O3.BrH/c1-3-5-6-7-8-9-10-11-12-16-25(29)26-17-19-28(4-2,20-18-26)22-23-14-13-15-24(21-23)27(30)31;/h13-15,21H,3-12,16-20,22H2,1-2H3;1H/q+1;/p-1