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CHEBI:31185 - alcuronium chloride

ChEBI IDCHEBI:31185
ChEBI Namealcuronium chloride
Stars
DefinitionChloride salt of alcuronium.
Secondary ChEBI IDCHEBI:296356
Last Modified2 April 2012
DownloadsMolfile
FormulaC44H50N4O2.2Cl
Net Charge0
Average Mass737.816
Monoisotopic Mass736.33108
SMILES[Cl-].[Cl-].[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/C44H50N4O2.2ClH/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
InChIKeyCPYGBGOXCJJJGC-GKLGUMFISA-L
ChEBI Ontology
Outgoing Relation(s)
alcuronium chloride (CHEBI:31185) has part alcuronium (CHEBI:55313)
alcuronium chloride (CHEBI:31185) is a chloride salt (CHEBI:23114)
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 dichloride
INNs  Source
alcuronium chlorideKEGG DRUG
chlorure d'alcuroniumChemIDplus
cloruro de alcuronioWHO MedNet
alcuronii chloridumChemIDplus
Synonyms  Source
AlloferinChemIDplus
4,4'-Didemethyl-4,4'-di-2-propenyltoxiferine I dichlorideChemIDplus
N,N'-Diallylnortoxiferinium dichlorideChemIDplus
Alcuronium dichlorideChemIDplus
Diallylnortoxiferine dichlorideChemIDplus
Manual XrefsDatabases
D01215KEGG DRUG
Registry NumbersSources
Reaxys:8184839Reaxys