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Doxacurium

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1 FDF Dossiers, 1 FDA Orange Book

1 FDF Dossiers
1 FDA Orange Book

Synopsis

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Chemistry

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Also known as: Bw a938u dichloride, Doxacurium (chloride), Bw-a938u, 106819-53-8, Meso doxacurium chloride, Doxacurium chloride [mi]

Molecular Formula

C₅₆H₇₈Cl₂N₂O₁₆

Molecular Weight

1106.1 g/mol

InChI Key

APADFLLAXHIMFU-UHFFFAOYSA-L

1 2D Structure

Doxacurium

2 Identification

2.1 Computed Descriptors

2.1.1 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;dichloride

2.1.2 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

2.1.3 InChI Key

APADFLLAXHIMFU-UHFFFAOYSA-L

2.1.4 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.[Cl-].[Cl-]

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 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

2. Bw A938u

3. Bw-a 938u

4. Bw-a-938u

5. Bw-a938u

6. Doxacurium

7. Nuromax

2.2.2 Depositor-Supplied Synonyms

1. Bw A938u Dichloride

2. Doxacurium (chloride)

3. Bw-a938u

4. 106819-53-8

5. Meso Doxacurium Chloride

6. Doxacurium Chloride [mi]

7. Doxacurium Chloride, Meso-

8. Unii-m78tvm3g5z

9. Nuromax (tn)

10. Bw-938u Dichloride

11. Doxacurium Chloride [inn]

12. Doxacurium Chloride [usan]

13. M78tvm3g5z

14. Doxacurium Chloride [vandf]

15. Doxacurium Chloride [mart.]

16. Doxacurium Chloride [who-dd]

17. Schembl1649198

18. Chembl1237099

19. Doxacurium Chloride (usan/inn)

20. Doxacurium Chloride [usan:inn]

21. Hy-a0215

22. Doxacurium Chloride [orange Book]

23. Cs-0017562

24. D00760

25. Q5303681

26. 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

27. 83348-52-1

28. 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;dichloride

29. 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)-, Dichloride

2.3 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₅₆H₇₈Cl₂N₂O₁₆
Molecular Weight	1106.1 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	29
Exact Mass	1104.4728398 g/mol
Monoisotopic Mass	1104.4728398 g/mol
Topological Polar Surface Area	163 Å²
Heavy Atom Count	76
Formal Charge	0
Complexity	1540
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Neuromuscular Nondepolarizing Agents

Drugs that interrupt transmission at the skeletal neuromuscular junction without causing depolarization of the motor end plate. They prevent acetylcholine from triggering muscle contraction and are used as muscle relaxants during electroshock treatments, in convulsive states, and as anesthesia adjuvants. (See all compounds classified as Neuromuscular Nondepolarizing Agents.)

4.2 ATC Code

M - Musculo-skeletal system

M03 - Muscle relaxants

M03A - Muscle relaxants, peripherally acting agents

M03AC - Other quaternary ammonium compounds

M03AC07 - Doxacurium chloride

FDF Dossiers