EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:488385 - alcuronium bromide

ChEBI IDCHEBI:488385
ChEBI Namealcuronium bromide
Stars
DefinitionThe organic bromide salt of alcuronium.
Last Modified25 May 2022
DownloadsMolfile
Formula2Br.C44H50N4O2
Net Charge0
Average Mass826.718
Monoisotopic Mass824.23005
SMILES[Br-].[Br-].[H][C@]12C[C@]3([H])/C4=C/N5c6ccccc6[C@]67CC[N@@+]8(CC=C)C/C(=C/CO)[C@]([H])(C[C@@]68[H])/C(=C/N6c8ccccc8[C@@]1(CC[N@@+]2(CC=C)C/C3=C/CO)[C@]46[H])[C@]57[H]
InChIInChI=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
InChIKeyBXTUHNWXQLWICJ-GKLGUMFISA-L
Roles Classification
Biological Role:
drug allergen  Any drug which causes the onset of an allergic reaction.
Application:
drug allergen  Any drug which causes the onset of an allergic reaction.
ChEBI Ontology
Outgoing Relation(s)
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  Source
alcuronium dibromideChEBI
bromure d'alcuroniumChEBI
bromuro de alcuronicChEBI
diallylnortoxiferine dibromideChEBI
N,N'-diallylnortoxiferinium dibromideChEBI