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CHEBI:5708 - hexocyclium methyl sulfate

ChEBI IDCHEBI:5708
ChEBI Namehexocyclium methyl sulfate
Stars
Last Modified6 March 2017
DownloadsMolfile
FormulaC20H33N2O.CH3O4S
Net Charge0
Average Mass428.595
Monoisotopic Mass428.23449
SMILESCOS(=O)(=O)[O-].C[N+]1(C)CCN(CC(O)(c2ccccc2)C2CCCCC2)CC1
InChIInChI=1S/C20H33N2O.CH4O4S/c1-22(2)15-13-21(14-16-22)17-20(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19;1-5-6(2,3)4/h3,5-6,9-10,19,23H,4,7-8,11-17H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyNSILVESQCSUIAJ-UHFFFAOYSA-M
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
hexocyclium methyl sulfate (CHEBI:5708) is a ethanolamine sulfate salt (CHEBI:38016)
hexocyclium methyl sulfate (CHEBI:5708) is a phenylethanolamines (CHEBI:25990)
hexocyclium methyl sulfate (CHEBI:5708) is a piperazinium salt (CHEBI:46849)
Synonyms  Source
Hexocyclium methylsulfateKEGG COMPOUND
Tral (TN)KEGG COMPOUND
Manual XrefsDatabases
D01003KEGG DRUG
Registry NumbersSources
CAS:115-63-9KEGG COMPOUND