CAS 106819-53-8|(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]p...

General Information

Structure

Molecular Formula

C₅₆H₇₈Cl₂N₂O₁₆

Molecular Mass

1106.12832

Exact Mass

1104.47283979

Charge

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

Canonic 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-]

Isomeric 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

Calculated Properties

JChem

LogD (pH = 7.4)

-2.49

LogD (pH = 5.5)

-2.49

Log P

-2.49

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

false

Acid pKa

18.41

Polar Surface Area

163.36

Polarizability

113.31

Molar Refractivity

302.15

Data Source

Academic Data

Data Source

Names and Identifiers

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 doxacurium chloride

Synonyms

Doxacurium chloride(1R,2S;1S,2R)-1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)isoquinolinium chloride, succinate (2:1)meso-doxacurium chloride

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

Names and Identifiers

Registration numbers

Unique Ingredient Identifier

PubChem CID

ATC CODE

CHEMBL

Chemspider ID