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doxacurium - Compound Summary (CID 60168)

according to Unlisted Drugs, BW-A938U is a bis-benzylisoquinolinium diester and a highly potent neuromuscular blocker


Drug and Chemical Information: (Total:1)         

Medication Information

NUROMAX (doxacurium chloride) is a long-acting, nondepolarizing skeletal muscle relaxant for intravenous administration. Doxacurium chloride is
DescriptionClinical PharmacologyIndication & Usage
ContraindicationsWarningsPrecautions
Adverse ReactionsOverdosageDosage & Administration
How Supplied


Pharmacological Action

Neuromuscular Nondepolarizing Agents - Drugs that interrupt transmission at the skeletal neuromuscular junction without causing depolarization of the motor end plate. They ...


  Pharmacological Classification
Chemical Actions and Uses
      Pharmacologic Actions
            Physiological Effects of Drugs
                  Peripheral Nervous System Agents
                        Neuromuscular Agents
                              Neuromuscular Blocking Agents
                                    Neuromuscular Nondepolarizing Agents


Literature

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Depositor-Supplied Synonyms: (Total: 17)
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Properties Computed from Structure:
Molecular Weight1106.12832 [g/mol]
Molecular FormulaC56H78Cl2N2O16
H-Bond Donor0
H-Bond Acceptor18
Rotatable Bond Count29
Exact Mass1104.47284
MonoIsotopic Mass1104.47284
Topological Polar Surface Area163
Heavy Atom Count76
Formal Charge0
Complexity1540
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count4
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count3


Descriptors Computed from Structure:
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
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-]
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

InChIKey: APADFLLAXHIMFU-UHFFFAOYSA-L


Compound Information:
CID 60168   
Create Date: 2005-06-24
Parent CID 60169
Unique Components: 2 Links

Related Compounds:
Same, Connectivity: 4 Links

Similar Compounds: 219 Links


Substance Information:
Substances: 6 Links

Category: [for same structure substances]
Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID 8186702 - External ID: 60168

Metabolic Pathways: 1 Link
   KEGG ( 1 )
SID 7847825 - External ID: D00760

Substance Vendors: 1 Link
   ChemSpider ( 1 )
SID 43117599 - External ID: 54248

Toxicology: 1 Link
   ChemIDplus ( 1 )
SID 196533 - External ID: 106819538

     

2D

3D

Compound ID60168
Molecular Weight1106.12832 [g/mol]
Molecular FormulaC56H78Cl2N2O16
H-Bond Donor0
H-Bond Acceptor18


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