CHEBI:59819 - meso-doxacurium chloride

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ChEBI Name meso-doxacurium chloride
ChEBI ID CHEBI:59819
ChEBI ASCII Name meso-doxacurium chloride
Definition The dichloride salt of meso-doxacurium.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C56H78Cl2N2O16
Net Charge 0
Average Mass 1106.12800
Monoisotopic Mass 1104.473
InChI InChI=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+;;
InChIKey APADFLLAXHIMFU-LGIHQUBZSA-L
SMILES [Cl-].[Cl-].COc1cc(C[C@H]2c3c(CC[N@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC
ChEBI Ontology
Outgoing meso-doxacurium chloride (CHEBI:59819) is a chloride salt (CHEBI:23114)
meso-doxacurium chloride (CHEBI:59819) is a diester (CHEBI:51307)
meso-doxacurium chloride (CHEBI:59819) is a quaternary ammonium salt (CHEBI:35273)
Incoming doxacurium chloride (CHEBI:4707) has part meso-doxacurium chloride (CHEBI:59819)
IUPAC Name
(1R,2S,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
(1R,2S;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
Last Modified
23 July 2010