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rolapitant(1+)

Go to external page http://purl.obolibrary.org/obo/CHEBI_90913

An organic cation obtained by protonation of the secondary amino group of rolapitant.

Term info

Label

rolapitant(1+)

Synonyms
  • (5S,8S)-8-({(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl)-2-oxo-8-phenyl-1,7-diazaspiro[4.5]decan-7-ium
Subsets

3_STAR

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 [ IUPAC ]

charge

+1

formula

C25H27F6N2O2

has obo namespace

chebi_ontology

has related synonym

rolapitant cation

id

CHEBI:90913

inchi

InChI=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

inchikey

FIVSJYGQAIEMOC-ZGNKEGEESA-O

mass

501.485

monoisotopicmass

501.19712

smiles

C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)[C@H](OC[C@@]2([NH2+]C[C@]3(CC2)CCC(N3)=O)C4=CC=CC=C4)C