EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:78219 - 8-methyl-8-azoniabicyclo[3.2.1]octyl 4-nitrophenyl phenylphosphonate

ChEBI IDCHEBI:78219
ChEBI Name8-methyl-8-azoniabicyclo[3.2.1]octyl 4-nitrophenyl phenylphosphonate
Stars
DefinitionAn organic phosphonate that is phenylphosphonic acid diesterified with tropinium and 4-nitrophenol.
Last Modified2 February 2016
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC20H24N2O5P
Net Charge+1
Average Mass403.395
Monoisotopic Mass403.14173
SMILES[H][C@]12CC[C@]([H])(C[C@H](OP(=O)(Oc3ccc([N+](=O)[O-])cc3)c3ccccc3)C1)[N@+]2([H])C
InChIInChI=1S/C20H23N2O5P/c1-21-16-7-8-17(21)14-19(13-16)27-28(25,20-5-3-2-4-6-20)26-18-11-9-15(10-12-18)22(23)24/h2-6,9-12,16-17,19H,7-8,13-14H2,1H3/p+1/t16-,17+,19+,28?
InChIKeyVZXIPESVYBSJJR-SQLBYQSASA-O
ChEBI Ontology
Outgoing Relation(s)
8-methyl-8-azoniabicyclo[3.2.1]octyl 4-nitrophenyl phenylphosphonate (CHEBI:78219) has functional parent 4-nitrophenol (CHEBI:16836)
8-methyl-8-azoniabicyclo[3.2.1]octyl 4-nitrophenyl phenylphosphonate (CHEBI:78219) has functional parent tropinium (CHEBI:57554)
8-methyl-8-azoniabicyclo[3.2.1]octyl 4-nitrophenyl phenylphosphonate (CHEBI:78219) is a aryl phosphonate (CHEBI:91046)
IUPAC Name 
(3-endo,8-syn)-8-methyl-3-{[(4-nitrophenoxy)(phenyl)phosphoryl]oxy}-8-azoniabicyclo[3.2.1]octane
Synonyms  Source
(3-endo)-8-methyl-8-azoniabicyclo[3.2.1]oct-3-yl 4-nitrophenyl phenylphosphonateIUPAC
p-nitrophenyl 8-methyl-8-azoniabicyclo[3.2.1]octyl phenylphosphonateChEBI
Citations