EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:90913 - rolapitant(1+)

ChEBI IDCHEBI:90913
ChEBI Namerolapitant(1+)
Stars
DefinitionAn organic cation obtained by protonation of the secondary amino group of rolapitant.
Last Modified12 January 2016
SubmitterSteve
DownloadsMolfile
FormulaC25H27F6N2O2
Net Charge+1
Average Mass501.491
Monoisotopic Mass501.19712
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)C[NH2+]1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H26F6N2O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34)/p+1/t16-,22-,23-/m1/s1
InChIKeyFIVSJYGQAIEMOC-ZGNKEGEESA-O
ChEBI Ontology
Outgoing Relation(s)
rolapitant(1+) (CHEBI:90913) is a ammonium ion derivative (CHEBI:35274)
rolapitant(1+) (CHEBI:90913) is a organic cation (CHEBI:25697)
rolapitant(1+) (CHEBI:90913) is conjugate acid of rolapitant (CHEBI:90908)
Incoming Relation(s)
rolapitant hydrochloride (anhydrous) (CHEBI:90912) has part rolapitant(1+) (CHEBI:90913)
rolapitant (CHEBI:90908) is conjugate base of rolapitant(1+) (CHEBI:90913)
IUPAC Name 
(5S,8S)-8-({(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl)-2-oxo-8-phenyl-1,7-diazaspiro[4.5]decan-7-ium
Synonym  Source
rolapitant cationChEBI