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CHEBI:191214 - dilevalol(1+)

ChEBI IDCHEBI:191214
ChEBI Namedilevalol(1+)
Stars
DefinitionA secondary ammonium ion that is the conjugate acid of (R,R)-labetalol resulting from the protonation of the secondary amino group; major species at pH 7.3.
Last Modified27 April 2022
SubmitterAdnan
DownloadsMolfile
FormulaC19H25N2O3
Net Charge+1
Average Mass329.420
Monoisotopic Mass329.18597
SMILESC[C@H](CCc1ccccc1)[NH2+]C[C@H](O)c1ccc(O)c(C(N)=O)c1
InChIInChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)/p+1/t13-,18+/m1/s1
InChIKeySGUAFYQXFOLMHL-ACJLOTCBSA-O
ChEBI Ontology
Outgoing Relation(s)
dilevalol(1+) (CHEBI:191214) is a secondary ammonium ion (CHEBI:137419)
dilevalol(1+) (CHEBI:191214) is conjugate acid of (R,R)-labetalol (CHEBI:94471)
Incoming Relation(s)
dilevalol hydrochloride (CHEBI:31494) has part dilevalol(1+) (CHEBI:191214)
(R,R)-labetalol (CHEBI:94471) is conjugate base of dilevalol(1+) (CHEBI:191214)
IUPAC Name 
(2R)-N-[(2R)-2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]-4-phenylbutan-2-aminium
Synonyms  Source
(R,R)-labetalol(1+)ChEBI
(R,R)-labetalol cationChEBI
dilevalol cationChEBI