Doxacurium , CAS No.106791-39-3

CAS: 106791-39-3 Cat. No.: D667918 Fórmula: C₅₆H₇₈N₂O₁₆⁺² Peso molecular: 1035.2

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

Storage

Room temperature

Especificaciones

Sinónimos

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

Condiciones de almacenamiento de almacenamiento

Room temperature

Propiedades del producto

ALogP

7.4

Nombres e identificadores

Sonrisas canónicas

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

Isómeros 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

Peso molecular

1035.2

Reaxy-Rn

24246240

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24246240&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Isoquinolines and derivatives
      • Subclass Benzylisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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.

DOI: 10.1186/s13321-016-0174-y

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 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