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CHEBI:64204 - methiothepin(2+)

ChEBI IDCHEBI:64204
ChEBI Namemethiothepin(2+)
Stars
DefinitionA doubly-charged organic cation arising from protonation of the two tertiary amino functions of methiothepin.
Last Modified16 March 2012
SubmitterSteve
DownloadsMolfile
FormulaC20H26N2S2
Net Charge+2
Average Mass358.576
Monoisotopic Mass358.15264
SMILESCSc1ccc2c(c1)C([NH+]1CC[NH+](C)CC1)Cc1ccccc1S2
InChIInChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3/p+2
InChIKeyRLJFTICUTYVZDG-UHFFFAOYSA-P
ChEBI Ontology
Outgoing Relation(s)
methiothepin(2+) (CHEBI:64204) is a ammonium ion derivative (CHEBI:35274)
methiothepin(2+) (CHEBI:64204) is a organic cation (CHEBI:25697)
methiothepin(2+) (CHEBI:64204) is conjugate acid of methiothepin (CHEBI:64203)
Incoming Relation(s)
methiothepin maleate (CHEBI:64202) has part methiothepin(2+) (CHEBI:64204)
methiothepin (CHEBI:64203) is conjugate base of methiothepin(2+) (CHEBI:64204)
IUPAC Name 
1-methyl-4-[8-(methylthio)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazinediium
Synonym  Source
methiothepin cationChEBI