Doxacurium chlorideProduct ingredient for Doxacurium
- Name
- Doxacurium chloride
- Drug Entry
- Doxacurium
Doxacurium chloride is a long-acting, nondepolarizing skeletal muscle relaxant for intravenous administration.
- Accession Number
- DBSALT002766
- Structure
Structure for Doxacurium chloride (DBSALT002766)
- Synonyms
- Not Available
- External IDs
- BW-A938U
- UNII
- M78TVM3G5Z
- CAS Number
- 83348-52-1
- Weight
- Average: 1106.14
Monoisotopic: 1104.4728398 - Chemical Formula
- C56H78Cl2N2O16
- InChI Key
- APADFLLAXHIMFU-UHFFFAOYSA-L
- 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
- IUPAC Name
- 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 dichloride
- SMILES
- [Cl-].[Cl-].COC1=CC(CC2C3=C(OC)C(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C(OC)=C3C2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC
- External Links
- ChemSpider
- 54248
- ChEMBL
- CHEMBL1237099
- Wikipedia
- Doxacurium_chloride
- Predicted Properties
Property Value Source Water Solubility 8.54e-05 mg/mL ALOGPS logP 3.82 ALOGPS logP -2.5 Chemaxon logS -7.1 ALOGPS pKa (Strongest Acidic) 18.41 Chemaxon pKa (Strongest Basic) -4.1 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 14 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 163.36 Å2 Chemaxon Rotatable Bond Count 29 Chemaxon Refractivity 302.15 m3·mol-1 Chemaxon Polarizability 113.58 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon