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CHEBI:83841 - (S)-oxpoconazole fumarate

ChEBI IDCHEBI:83841
ChEBI Name(S)-oxpoconazole fumarate
Stars
ASCII Name(S)-oxpoconazole fumarate
DefinitionA fumarate salt prepared from (S)-oxpoconazole by reaction of one molecule of fumaric acid for every two molecules of (S)-oxpoconazole.
Last Modified21 November 2014
SubmitterSteve
DownloadsMolfile
Formula2C19H24ClN3O2.C4H4O4
Net Charge0
Average Mass839.818
Monoisotopic Mass838.32237
SMILESCC1(C)CO[C@@](C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1.CC1(C)CO[C@@](C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C19H24ClN3O2.C4H4O4/c2*1-18(2)13-25-19(3,23(18)17(24)22-12-11-21-14-22)10-4-5-15-6-8-16(20)9-7-15;5-3(6)1-2-4(7)8/h2*6-9,11-12,14H,4-5,10,13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*19-;/m00./s1
InChIKeyIKNXXTIMVROREQ-GNIGKUFGSA-N
ChEBI Ontology
Outgoing Relation(s)
(S)-oxpoconazole fumarate (CHEBI:83841) has part (S)-oxpoconazole(1+) (CHEBI:83843)
(S)-oxpoconazole fumarate (CHEBI:83841) is a fumarate salt (CHEBI:50921)
(S)-oxpoconazole fumarate (CHEBI:83841) is enantiomer of (R)-oxpoconazole fumarate (CHEBI:83842)
Incoming Relation(s)
oxpoconazole fumarate (CHEBI:81840) has part (S)-oxpoconazole fumarate (CHEBI:83841)
(R)-oxpoconazole fumarate (CHEBI:83842) is enantiomer of (S)-oxpoconazole fumarate (CHEBI:83841)
IUPAC Name 
bis({(2S)-2-[3-(4-chlorophenyl)propyl]-2,4,4-trimethyl-1,3-oxazolidin-3-yl}(1H-imidazol-1-yl)methanone) (2E)-but-2-enedioate