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

Systemtic Name: 1-[4-ethyl-4-[(3-nitrophenyl)methyl]piperazin-4-ium-1-yl]tetradecan-1-one bromide Openeye Name: 1-[4-ethyl-4-[(3-nitrophenyl)methyl]piperazin-4-ium-1-yl]tetradecan-1-one bromide CAS Name: 1-[4-ethyl-4-[(3-nitrophenyl)methyl]-1-piperazin-4-iumyl]-1-tetradecanone bromide IUPAC Name: 1-[4-ethyl-4-[(3-nitrophenyl)methyl]piperazin-4-ium-1-yl]tetradecan-1-one bromide Traditional Name: 1-[4-ethyl-4-(3-nitrobenzyl)piperazin-4-ium-1-yl]tetradecan-1-one bromide Formula: C27H46BrN3O3 MolecularWeight: 540.57644

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H46N3O3.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-18-27(31)28-19-21-30(4-2,22-20-28)24-25-16-15-17-26(23-25)29(32)33;/h15-17,23H,3-14,18-22,24H2,1-2H3;1H/q+1;/p-1