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CHEBI:60868 - DOSPA trifluoroacetate

ChEBI IDCHEBI:60868
ChEBI NameDOSPA trifluoroacetate
Stars
DefinitionA quaternary ammonium salt in which the quaternary nitrogen is substituted by a 2,3-dioleyloxypropyl group, a [2-(sperminecarboxamido)ethyl group, and two methyl groups, and in which the positive charged is balanced by a trifluoroacetate anion.
Last Modified28 March 2011
DownloadsMolfile
FormulaC2F3O2.C54H111N6O3
Net Charge0
Average Mass1005.535
Monoisotopic Mass1004.85681
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(C[N+](C)(C)CCNC(=O)C(CCCNCCCN)NCCCN)OCCCCCCCC/C=C\CCCCCCCC.O=C([O-])C(F)(F)F
InChIInChI=1S/C54H110N6O3.C2HF3O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-48-62-51-52(63-49-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)50-60(3,4)47-46-59-54(61)53(58-45-39-42-56)40-37-43-57-44-38-41-55;3-2(4,5)1(6)7/h19-22,52-53,57-58H,5-18,23-51,55-56H2,1-4H3;(H,6,7)/b21-19-,22-20-;
InChIKeyXULFJDKZVHTRLG-JDVCJPALSA-N
ChEBI Ontology
Outgoing Relation(s)
DOSPA trifluoroacetate (CHEBI:60868) has part trifluoroacetate (CHEBI:27110)
DOSPA trifluoroacetate (CHEBI:60868) is a quaternary ammonium salt (CHEBI:35273)
DOSPA trifluoroacetate (CHEBI:60868) is a substituted spermine (CHEBI:26735)
IUPAC Name 
N-(2-{[N2,N5-bis(3-aminopropyl)ornithyl]amino}ethyl)-N,N-dimethyl-2,3-bis[(9Z)-octadec-9-en-1-yloxy]propan-1-aminium trifluoroacetate
Synonyms  Source
DOSPASUBMITTER
2,3-dioleyloxy-N-[2-(sperminecarboxamido)ethyl]-N,N-dimethyl-1-propanaminium trifluoroacetateChEBI
Registry NumbersSources
Reaxys:8386142Reaxys