(5-acetyloxy-2-nitro-phenyl)methyl-methyl-dioctadecyl-azanium bromide

Systemtic Name: (5-acetyloxy-2-nitro-phenyl)methyl-methyl-dioctadecyl-azanium bromide Openeye Name: (5-acetoxy-2-nitro-phenyl)methyl-methyl-dioctadecyl-ammonium bromide CAS Name: (5-acetyloxy-2-nitrophenyl)methyl-methyl-dioctadecylammonium bromide IUPAC Name: (5-acetyloxy-2-nitrophenyl)methyl-methyl-dioctadecylazanium bromide Traditional Name: (5-acetoxy-2-nitro-benzyl)-methyl-distearyl-ammonium bromide Formula: C46H85BrN2O4 MolecularWeight: 810.0821

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCCCC)CC1=C(C=CC(=C1)OC(=O)C)[N+](=O)[O-].[Br-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCCCC)CC1=C(C=CC(=C1)OC(=O)C)[N+](=O)[O-].[Br-]

InChI

InChI=1S/C46H85N2O4.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-48(4,42-44-41-45(52-43(3)49)37-38-46(44)47(50)51)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h37-38,41H,5-36,39-40,42H2,1-4H3;1H/q+1;/p-1