(1S,2R)-6,7,8-trimethoxy-2-methyl-2-{3-[(4-oxo-4-{3-[(1R,2S)-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

• ChemBase ID: 130495
• Molecular Formular: C56H78Cl2N2O16
• Molecular Mass: 1106.12832
• Monoisotopic Mass: 1104.47283979
• SMILES: [Cl-].[Cl-].O=C(OCCC[N@+]1(C)[C@H](c2c(OC)c(OC)c(OC)cc2CC1)Cc1cc(OC)c(OC)c(OC)c1)CCC(=O)OCCC[N@+]1([C@@H](c2c(cc(OC)c(OC)c2OC)CC1)Cc1cc(OC)c(OC)c(OC)c1)C
• Canonical SMILES: COc1c(OC)cc2c(c1OC)[C@H](Cc1cc(OC)c(c(c1)OC)OC)[N@@+](CC2)(C)CCCOC(=O)CCC(=O)OCCC[N@+]1(C)CCc2c([C@H]1Cc1cc(OC)c(c(c1)OC)OC)c(OC)c(c(c2)OC)OC.[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/t39-,40+,57-,58+
• InChIKey: APADFLLAXHIMFU-LGIHQUBZSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-6,7,8-trimethoxy-2-methyl-2-{3-[(4-oxo-4-{3-[(1R,2S)-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
• IUPAC Traditional name: (1S,2R)-6,7,8-trimethoxy-2-methyl-2-{3-[(4-oxo-4-{3-[(1R,2S)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propoxy}butanoyl)oxy]propyl}-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium dichloride
• Synonyms: Doxacurium chloride

Database IDs

• CAS Number: 106819-53-8
• PubChem SID: 162224774
• PubChem CID: 5284551
• CHEBI ID: 59819
• ATC CODE: M03AC07
• CHEMBL: 1200753
• Chemspider ID: 4447606
• DrugBank ID: DB01135
• KEGG ID: D00760
• Unique Ingredient Identifier: M78TVM3G5Z
• Wikipedia Title: Doxacurium_chloride

CALCULATED PROPERTIES

• Acid pKa: 18.405167
• H Acceptors: 14
• H Donor: 0
• LogD (pH = 5.5): -2.4916887
• LogD (pH = 7.4): -2.4916887
• Log P: -2.4916887
• Molar Refractivity: 302.1498 cm^3
• Polarizability: 108.90727 Å^3
• Polar Surface Area: 163.36 Å^2
• Rotatable Bonds: 29
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Admin Routes: IV only
• Bioavailability: 100% (IV)
• Legal Status: Worldwide: prescription only medicine