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CHEBI:70734 - lurasidone(1+)

ChEBI IDCHEBI:70734
ChEBI Namelurasidone(1+)
Stars
DefinitionAn organic cation that is the conjugate acid of lurasidone.
Last Modified15 November 2012
SubmitterSteve
DownloadsMolfile
FormulaC28H37N4O2S
Net Charge+1
Average Mass493.697
Monoisotopic Mass493.26317
SMILES[H][C@@]12C(=O)N(C[C@@H]3CCCC[C@H]3C[NH+]3CCN(c4nsc5ccccc45)CC3)C(=O)[C@]1([H])[C@H]1CC[C@@H]2C1
InChIInChI=1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2/p+1/t18-,19+,20-,21-,24+,25-/m0/s1
InChIKeyPQXKDMSYBGKCJA-CVTJIBDQSA-O
ChEBI Ontology
Outgoing Relation(s)
lurasidone(1+) (CHEBI:70734) is a organic cation (CHEBI:25697)
lurasidone(1+) (CHEBI:70734) is conjugate acid of lurasidone (CHEBI:70735)
Incoming Relation(s)
lurasidone hydrochloride (CHEBI:70732) has part lurasidone(1+) (CHEBI:70734)
lurasidone (CHEBI:70735) is conjugate base of lurasidone(1+) (CHEBI:70734)
IUPAC Name 
4-(1,2-benzothiazol-3-yl)-1-{[(1R,2R)-2-{[(3aR,4S,7R,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl]methyl}cyclohexyl]methyl}piperazin-1-ium
Synonym  Source
lurasidone cationChEBI