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CHEBI:131489 - N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide(2+)

ChEBI IDCHEBI:131489
ChEBI NameN-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide(2+)
Stars
ASCII NameN-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide(2+)
DefinitionAn organic cation obtained by protonation of the isoquinoline and secondary amino functions of N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide.
Last Modified5 October 2020
SubmitterSteve
DownloadsMolfile
FormulaC20H22BrN3O2S
Net Charge+2
Average Mass448.386
Monoisotopic Mass447.06051
SMILES[H]C(C[NH2+]CCNS(=O)(=O)c1cccc2c[nH+]ccc12)=C([H])c1ccc(Br)cc1
InChIInChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/p+2
InChIKeyZKZXNDJNWUTGDK-UHFFFAOYSA-P
ChEBI Ontology
Outgoing Relation(s)
N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide(2+) (CHEBI:131489) is a ammonium ion derivative (CHEBI:35274)
N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide(2+) (CHEBI:131489) is a organic cation (CHEBI:25697)
N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide(2+) (CHEBI:131489) is conjugate acid of N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide (CHEBI:47495)
Incoming Relation(s)
N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide dihydrochloride (CHEBI:131488) has part N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide(2+) (CHEBI:131489)
N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide (CHEBI:47495) is conjugate base of N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide(2+) (CHEBI:131489)
IUPAC Name 
5-[(2-{[3-(4-bromophenyl)prop-2-en-1-yl]azaniumyl}ethyl)sulfamoyl]isoquinolin-2-ium