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CHEBI:180694 - fasudil(1+)

ChEBI IDCHEBI:180694
ChEBI Namefasudil(1+)
Stars
DefinitionA secondary ammonium ion that is the conjugate acid of fasudil arising from the protonation of the diazepane ring; major species at pH 7.3.
Last Modified8 October 2021
SubmitterAdnan
DownloadsMolfile
FormulaC14H18N3O2S
Net Charge+1
Average Mass292.384
Monoisotopic Mass292.11142
SMILESO=S(=O)(c1cccc2cnccc12)N1CCC[NH2+]CC1
InChIInChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2/p+1
InChIKeyNGOGFTYYXHNFQH-UHFFFAOYSA-O
ChEBI Ontology
Outgoing Relation(s)
fasudil(1+) (CHEBI:180694) is a secondary ammonium ion (CHEBI:137419)
fasudil(1+) (CHEBI:180694) is conjugate acid of fasudil (CHEBI:43871)
Incoming Relation(s)
fasudil hydrochloride (CHEBI:31593) has part fasudil(1+) (CHEBI:180694)
fasudil (CHEBI:43871) is conjugate base of fasudil(1+) (CHEBI:180694)
IUPAC Name 
4-(isoquinolin-5-ylsulfonyl)-1,4-diazepan-1-ium
Synonym  Source
fasudil cationChEBI