CHEBI:488385 - alcuronium bromide

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ChEBI Name alcuronium bromide
ChEBI ID CHEBI:488385
Definition The organic bromide salt of alcuronium.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C44H50Br2N4O2
Net Charge 0
Average Mass 826.70100
Monoisotopic Mass 824.23005
InChI InChI=1S/C44H50N4O2.2BrH/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49;;/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2;2*1H/q+2;;/p-2/b29-13-,30-14-,33-25-,34-26-;;/t31-,32-,39-,40-,41-,42-,43+,44+,47-,48-;;/m0../s1
InChIKey BXTUHNWXQLWICJ-GKLGUMFISA-L
SMILES [Br-].[Br-].[H][C@]12C[C@@]3([H])[C@@]4(CC[N@@+]3(CC=C)C\C1=C\CO)c1ccccc1N1\C=C3\[C@@]5([H])C[C@@]6([H])[C@@]7(CC[N@@+]6(CC=C)C\C5=C\CO)c5ccccc5N(\C=C2/[C@@]41[H])[C@@]37[H]
Roles Classification
Biological Role(s): drug allergen
Any drug which causes the onset of an allergic reaction.
Application(s): drug allergen
Any drug which causes the onset of an allergic reaction.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing alcuronium bromide (CHEBI:488385) has part alcuronium (CHEBI:55313)
alcuronium bromide (CHEBI:488385) has role drug allergen (CHEBI:88188)
alcuronium bromide (CHEBI:488385) is a organic bromide salt (CHEBI:48369)
IUPAC Name
(1R,3aR,9Z,10S,11aS,12R,14aR,19aS,20Z,20bS,21S,22aS,23E,26E)-23,26-bis(2-hydroxyethylidene)-1,12-di(prop-2-en-1-yl)-1,2,3,10,11,11a,12,13,14,21,22,22a-dodecahydro-19aH,20bH-1,21:10,12-diethanodipyrrolo[3,2-f:3,2-f'][1,5]diazocino[3,2,1-jk:7,6,5-j'k']dicarbazole-1,12-diium dibromide
Synonyms Sources
alcuronium dibromide ChEBI
bromure d'alcuronium ChEBI
bromuro de alcuronic ChEBI
diallylnortoxiferine dibromide ChEBI
N,N'-diallylnortoxiferinium dibromide ChEBI
Last Modified
25 May 2022