(2-nitrophenyl)methyl-triphenyl-phosphanium bromide hydrate

Systemtic Name: (2-nitrophenyl)methyl-triphenyl-phosphanium bromide hydrate Openeye Name: (2-nitrophenyl)methyl-triphenyl-phosphonium bromide hydrate CAS Name: (2-nitrophenyl)methyl-triphenylphosphonium bromide hydrate IUPAC Name: (2-nitrophenyl)methyl-triphenylphosphanium bromide hydrate Traditional Name: (2-nitrobenzyl)-triphenyl-phosphonium bromide hydrate Formula: C25H23BrNO3P MolecularWeight: 496.332781

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)[P+](CC2=CC=CC=C2[N+](=O)[O-])(C3=CC=CC=C3)C4=CC=CC=C4.O.[Br-]

Isomeric SMILES

C1=CC=C(C=C1)[P+](CC2=CC=CC=C2[N+](=O)[O-])(C3=CC=CC=C3)C4=CC=CC=C4.O.[Br-]

InChI

InChI=1S/C25H21NO2P.BrH.H2O/c27-26(28)25-19-11-10-12-21(25)20-29(22-13-4-1-5-14-22,23-15-6-2-7-16-23)24-17-8-3-9-18-24;;/h1-19H,20H2;1H;1H2/q+1;;/p-1