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CHEBI:85387 - tiagabine(1+)

ChEBI IDCHEBI:85387
ChEBI Nametiagabine(1+)
Stars
DefinitionAn ammonium ion resulting from the protonation of the tertiary amino group of tiagabine.
Last Modified2 April 2015
SubmitterGareth Owen
DownloadsMolfile
FormulaC20H26NO2S2
Net Charge+1
Average Mass376.567
Monoisotopic Mass376.13995
SMILESCc1ccsc1C(=CCC[NH+]1CCC[C@@H](C(=O)O)C1)c1sccc1C
InChIInChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/p+1/t16-/m1/s1
InChIKeyPBJUNZJWGZTSKL-MRXNPFEDSA-O
ChEBI Ontology
Outgoing Relation(s)
tiagabine(1+) (CHEBI:85387) is a ammonium ion derivative (CHEBI:35274)
tiagabine(1+) (CHEBI:85387) is conjugate acid of tiagabine (CHEBI:9586)
Incoming Relation(s)
tiagabine hydrochloride (CHEBI:85388) has part tiagabine(1+) (CHEBI:85387)
tiagabine (CHEBI:9586) is conjugate base of tiagabine(1+) (CHEBI:85387)
Synonym  Source
(3R)-1-[4,4-bis(3-methyl-2-thienyl)but-3-en-1-yl]-3-carboxypiperidiniumIUPAC