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CHEBI:59823 - (1S,2R,1'S,2'R)-doxacurium chloride

ChEBI IDCHEBI:59823
ChEBI Name(1S,2R,1'S,2'R)-doxacurium chloride
Stars
ASCII Name(1S,2R,1'S,2'R)-doxacurium chloride
DefinitionThe dichloride salt of (1S,2R,1'S,2'R)-doxacurium.
Last Modified23 July 2010
SubmitterGareth Owen
DownloadsMolfile
FormulaC56H78N2O16.2Cl
Net Charge0
Average Mass1106.144
Monoisotopic Mass1104.47284
SMILESCOc1cc(C[C@H]2c3c(cc(OC)c(OC)c3OC)CC[N@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@@+]2(C)CCc3cc(OC)c(OC)c(OC)c3[C@@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.[Cl-].[Cl-]
InChIInChI=1S/C56H78N2O16.2ClH/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6;;/h29-34,39-40H,15-28H2,1-14H3;2*1H/q+2;;/p-2/t39-,40-,57-,58-;;/m0../s1
InChIKeyAPADFLLAXHIMFU-MSZODMFZSA-L
ChEBI Ontology
Outgoing Relation(s)
(1S,2R,1'S,2'R)-doxacurium chloride (CHEBI:59823) is a chloride salt (CHEBI:23114)
(1S,2R,1'S,2'R)-doxacurium chloride (CHEBI:59823) is a diester (CHEBI:51307)
(1S,2R,1'S,2'R)-doxacurium chloride (CHEBI:59823) is a quaternary ammonium salt (CHEBI:35273)
(1S,2R,1'S,2'R)-doxacurium chloride (CHEBI:59823) is enantiomer of (1R,2S,1'R,2'S)-doxacurium chloride (CHEBI:59821)
Incoming Relation(s)
doxacurium chloride (CHEBI:4707) has part (1S,2R,1'S,2'R)-doxacurium chloride (CHEBI:59823)
(1R,2S,1'R,2'S)-doxacurium chloride (CHEBI:59821) is enantiomer of (1S,2R,1'S,2'R)-doxacurium chloride (CHEBI:59823)
IUPAC Name 
(1S,2R,1'S,2'R)-2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium] dichloride
Synonym  Source
(1S,2R;1S,2R)-1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)isoquinolinium chloride, succinate (2:1)ChEBI