1.0 2016-05-25 18:25:13 UTC 2026-08-22 19:37:07 UTC Doxacurium chloride SmallMolecule Doxacurium chloride is an organic compound with the formula C56H78N2O16. Doxacurium chloride belongs to the benzylisoquinolines, a subclass of isoquinolines and derivatives within the organic compounds. With an average molecular weight of 1,035 g/mol, Doxacurium chloride is a heavy molecule. This compound is utilized within healthcare, pharmaceuticals, and veterinary products as a muscle relaxant, with recorded intravenous exposure. In terms of pharmacological activity, it acts as an antagonist for two protein targets: the muscarinic acetylcholine receptor M2 (CHRM2) and the neuronal acetylcholine receptor subunit alpha-2 (CHRNA2). C56H78N2O16 1035.2223 1034.535134458 6,7,8-trimethoxy-2-methyl-2-(3-{[4-oxo-4-(3-{6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl}propoxy)butanoyl]oxy}propyl)-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium nuromax 106819-53-8 COC1=CC(CC2C3=C(CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCC4=C(C2CC2=CC(OC)=C(OC)C(OC)=C2)C(OC)=C(OC)C(OC)=C4)C=C(OC)C(OC)=C3OC)=CC(OC)=C1OC InChI=1S/C56H78N2O16/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/q+2 GBLRQXKSCRCLBZ-UHFFFAOYSA-N Organic compounds Organoheterocyclic compounds Isoquinolines and derivatives Benzylisoquinolines Benzylisoquinolines Alkyl aryl ethers Anisoles Aralkylamines Azacyclic compounds Carbonyl compounds Carboxylic acid esters Dicarboxylic acids and derivatives Fatty acid esters Hydrocarbon derivatives Methoxybenzenes Organic cations Organic oxides Organic salts Organopnictogen compounds Phenoxy compounds Tetraalkylammonium salts Tetrahydroisoquinolines Alkyl aryl ether Amine Anisole Aralkylamine Aromatic heteropolycyclic compound Azacycle Benzenoid Benzylisoquinoline Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Ether Fatty acid ester Fatty acyl Hydrocarbon derivative Methoxybenzene Monocyclic benzene moiety Organic cation Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol ether Phenoxy compound Quaternary ammonium salt Tetraalkylammonium salt Tetrahydroisoquinoline Aromatic heteropolycyclic compounds diester quaternary ammonium ion Detected and Not Quantified Doxacurium chloride Drug Metabolism Pathway SMP0145348 logp -2.5 logp 3.44 ALOGPS logs -7.09 ALOGPS solubility 9.02e-05 g/l ALOGPS logp -2.5 ChemAxon pka_strongest_acidic 18.41 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac 6,7,8-trimethoxy-2-methyl-2-(3-{[4-oxo-4-(3-{6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl}propoxy)butanoyl]oxy}propyl)-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium ChemAxon average_mass 1035.2223 ChemAxon mono_mass 1034.535134458 ChemAxon smiles COC1=CC(CC2C3=C(CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCC4=C(C2CC2=CC(OC)=C(OC)C(OC)=C2)C(OC)=C(OC)C(OC)=C4)C=C(OC)C(OC)=C3OC)=CC(OC)=C1OC ChemAxon formula C56H78N2O16 ChemAxon inchi InChI=1S/C56H78N2O16/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/q+2 ChemAxon inchikey GBLRQXKSCRCLBZ-UHFFFAOYSA-N ChemAxon polar_surface_area 163.36 ChemAxon refractivity 302.15 ChemAxon polarizability 113.06 ChemAxon rotatable_bond_count 29 ChemAxon acceptor_count 14 ChemAxon donor_count 0 ChemAxon physiological_charge 2 ChemAxon formal_charge 2 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f722245ff10> DB01135 60169 BE0000738 BE0000560