Terminology Service for NFDI4Health
alcuronium chloride
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http://purl.obolibrary.org/obo/CHEBI_31185
Chloride salt of alcuronium.
Term info
Label
alcuronium chloride
Synonyms
- (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
Subsets
3_STAR
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
[
IUPAC
]
charge
0
formula
C44H50Cl2N4O2, C44H50N4O2.2Cl
has alternative id
CHEBI:296356
has obo namespace
chebi_ontology
has related synonym
chlorure d'alcuronium, N,N'-Diallylnortoxiferinium dichloride, 4,4'-Didemethyl-4,4'-di-2-propenyltoxiferine I dichloride, alcuronium chloride, Diallylnortoxiferine dichloride, cloruro de alcuronio, Alloferin, Alcuronium dichloride, alcuronii chloridum
id
CHEBI:31185
inchi
InChI=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
inchikey
CPYGBGOXCJJJGC-GKLGUMFISA-L
mass
737.79900
monoisotopicmass
736.33108
smiles
[Cl-].[Cl-].[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]