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· · COA & SDS available for every product · Same-day shipping on in-stock items Doxacurium , CAS No.106791-39-3
Synonyms
Doxacurium|bis[3-[6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate|Doxacurium cation|Isoquinolinium, 2,2'-[(1,4-dioxo-1,4-butanediyl)bis(oxy-3,1-propanediyl)]bis[1,2,3,4-tetrahydro-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-, (1R,1'S,2S,2'R)-rel-|Doxacurium ion
Specifications Synonyms
Doxacurium | bis[3-[6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate | Doxacurium cation | Isoquinolinium, 2,2'-[(1,4-dioxo-1,4-butanediyl)bis(oxy-3,1-propanediyl)]bis[1,2,3,4-tetrahydro-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-, (1R,1'S,2S,2'R)-rel Show more
Product Properties Names and Identifiers Canonical Smiles
C[N+]1(CCC2=CC(=C(C(=C2C1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCOC(=O)CCC(=O)OCCC[N+]4(CCC5=CC(=C(C(=C5C4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)OC)C
IUPAC Name
bis[3-[6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate
InChIKey
GBLRQXKSCRCLBZ-UHFFFAOYSA-N
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
Isomeric SMILES
C[N+]1(CCC2=CC(=C(C(=C2C1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCOC(=O)CCC(=O)OCCC[N+]4(CCC5=CC(=C(C(=C5C4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)OC)C
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24246240&ln=
Advanced Data Taxonomic Classification Kingdom Organic compounds Superclass Organoheterocyclic compounds Class Isoquinolines and derivatives Subclass Benzylisoquinolines Intermediate Tree Nodes Not available Direct Parent Benzylisoquinolines Alternative Parents Tetrahydroisoquinolines Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Aralkylamines Fatty acid esters Dicarboxylic acids and derivatives Tetraalkylammonium salts Carboxylic acid esters Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organic salts Organic cations Molecular Framework Aromatic heteropolycyclic compounds Substituents Benzylisoquinoline - Tetrahydroisoquinoline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Fatty acid ester - Aralkylamine - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Fatty acyl - Benzenoid - Tetraalkylammonium salt - Quaternary ammonium salt - Carboxylic acid ester - Azacycle - Ether - Carboxylic acid derivative - Amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic salt - Organic cation - Aromatic heteropolycyclic compound Description This compound belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. External Descriptors diester - quaternary ammonium ion Data sources 1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
3D Structure Mechanisms of Action Certificates (CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Molecular Weight 1035.200 g/mol XLogP3 7.400 Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 16 Rotatable Bond Count 29 Exact Mass 1034.54 Da Monoisotopic Mass 1034.54 Da Topological Polar Surface Area 163.000 Ų Heavy Atom Count 74 Formal Charge 2 Complexity 1540.000 Isotope Atom Count 0 Defined Atom Stereocenter Count 0 Undefined Atom Stereocenter Count 4 Defined Bond Stereocenter Count 0 Undefined Bond Stereocenter Count 0 The total count of all stereochemical bonds 0 Covalently-Bonded Unit Count 1
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