EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:132915 - (R,S,S,S)-nebivolol(1+)

ChEBI IDCHEBI:132915
ChEBI Name(R,S,S,S)-nebivolol(1+)
Stars
ASCII Name(R,S,S,S)-nebivolol(1+)
DefinitionAn organic cation obtained by protonation of the secondary amino function of (R,S,S,S)-nebivolol.
Last Modified3 August 2016
SubmitterSteve
DownloadsMolfile
FormulaC22H26F2NO4
Net Charge+1
Average Mass406.449
Monoisotopic Mass406.18244
SMILES[H][C@]1([C@@H](O)C[NH2+]C[C@H](O)[C@]2([H])CCc3cc(F)ccc3O2)CCc2cc(F)ccc2O1
InChIInChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2/p+1/t17-,18-,21-,22+/m0/s1
InChIKeyKOHIRBRYDXPAMZ-YHDSQAASSA-O
ChEBI Ontology
Outgoing Relation(s)
(R,S,S,S)-nebivolol(1+) (CHEBI:132915) is a ammonium ion derivative (CHEBI:35274)
(R,S,S,S)-nebivolol(1+) (CHEBI:132915) is a organic cation (CHEBI:25697)
(R,S,S,S)-nebivolol(1+) (CHEBI:132915) is conjugate acid of (R,S,S,S)-nebivolol (CHEBI:64020)
(R,S,S,S)-nebivolol(1+) (CHEBI:132915) is enantiomer of (S,R,R,R)-nebivolol(1+) (CHEBI:132916)
Incoming Relation(s)
(R,S,S,S)-nebivolol hydrochloride (CHEBI:132914) has part (R,S,S,S)-nebivolol(1+) (CHEBI:132915)
(R,S,S,S)-nebivolol (CHEBI:64020) is conjugate base of (R,S,S,S)-nebivolol(1+) (CHEBI:132915)
(S,R,R,R)-nebivolol(1+) (CHEBI:132916) is enantiomer of (R,S,S,S)-nebivolol(1+) (CHEBI:132915)
IUPAC Name 
(2S)-2-[(2R)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-N-{(2S)-2-[(2S)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-2-hydroxyethyl}-2-hydroxyethan-1-aminium
Synonym  Source
(R,S,S,S)-nebivolol cationChEBI