[2-methoxy-5-octoxy-4-(triphenylphosphaniumylmethyl)phenyl]methyl-triphenyl-phosphanium dibromide hydrate

Systemtic Name: [2-methoxy-5-octoxy-4-(triphenylphosphaniumylmethyl)phenyl]methyl-triphenyl-phosphanium dibromide hydrate Openeye Name: [2-methoxy-5-octoxy-4-(triphenylphosphaniumylmethyl)phenyl]methyl-triphenyl-phosphonium dibromide hydrate CAS Name: [2-methoxy-5-octoxy-4-(triphenylphosphiniumylmethyl)phenyl]methyl-triphenylphosphonium dibromide hydrate IUPAC Name: [2-methoxy-5-octoxy-4-(triphenylphosphaniumylmethyl)phenyl]methyl-triphenylphosphanium dibromide hydrate Traditional Name: [2-methoxy-5-octoxy-4-(triphenylphosphiniumylmethyl)benzyl]-triphenyl-phosphonium dibromide hydrate Formula: C53H58Br2O3P2 MolecularWeight: 964.781342

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCOC1=CC(=C(C=C1C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)OC)C[P+](C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7.O.[Br-].[Br-]

Isomeric SMILES

CCCCCCCCOC1=CC(=C(C=C1C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)OC)C[P+](C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7.O.[Br-].[Br-]

InChI

InChI=1S/C53H56O2P2.2BrH.H2O/c1-3-4-5-6-7-26-39-55-53-41-44(42-56(46-27-14-8-15-28-46,47-29-16-9-17-30-47)48-31-18-10-19-32-48)52(54-2)40-45(53)43-57(49-33-20-11-21-34-49,50-35-22-12-23-36-50)51-37-24-13-25-38-51;;;/h8-25,27-38,40-41H,3-7,26,39,42-43H2,1-2H3;2*1H;1H2/q+2;;;/p-2