CHEBI:5708 - hexocyclium methyl sulfate

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ChEBI Name hexocyclium methyl sulfate
ChEBI ID CHEBI:5708
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formulae C20H33N2O.CH3O4S
C21H36N2O5S
Net Charge 0
Average Mass 428.588
Monoisotopic Mass 428.23449
InChI InChI=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
InChIKey NSILVESQCSUIAJ-UHFFFAOYSA-M
SMILES C1=CC=CC(=C1)C(C2CCCCC2)(CN3CC[N+](CC3)(C)C)O.S(OC)(=O)(=O)[O-]
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
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ChEBI Ontology
Outgoing 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 Sources
Hexocyclium methylsulfate KEGG COMPOUND
Tral (TN) KEGG COMPOUND
Manual Xref Database
D01003 KEGG DRUG
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Registry Number Type Source
115-63-9 CAS Registry Number KEGG COMPOUND
Last Modified
06 March 2017