Basic information
- CAS
106791-39-3- Standard SMILES
COc1cc(C[C@@H]2c3c(cc(OC)c(OC)c3OC)CC[N@@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@@+]2(C)CCc3cc(OC)c(OC)c(OC)c3[C@@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC- InChIKey
GBLRQXKSCRCLBZ-IYQFLEDGSA-N- Molecular formula
- C56H78N2O16+2
- Average molar mass
- 1,035.2 g/mol
- Monoisotopic mass
- 1,034.5351344
Overview
Meso-doxacurium is the (1R,1'S,2S,2'R) isomer of 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]. It is the meso-isomer which has a trans configuration at the 1 and 2 positions of the tetrahydroisoquinolinium rings. It is a quaternary ammonium ion, a succinate ester and a diester.
Names & identifiers
- Preferred name
- Meso-doxacurium
- IUPAC
- 1-O-[3-[(1S,2R)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[(1R,2S)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate
Names & synonyms
meso-doxacurium(1R,2S,1'S,2'R)-doxacurium1-O-[3-[(1S,2R)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[(1R,2S)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate(1R,2S,1'S,2'R)-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]UNII-8A4O17EP8TUNII-P40015Y3WWDoxacurium [VANDF]MESO DOXACURIUMDoxacurium [WHO-DD]DOXACURIUM, MESO-MESO DOXACURIUM IONMESO DOXACURIUM CATION
Show more names
CHEBI:59818DOXACURIUM, MESO STEREOISOMERPD039845Q27126909(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]-3,4-dihydroisoquinolin-2-ium-2(1H)-yl]propoxy}butanoyl)oxy]propyl}-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium(1R,2S,1'S,2'R)-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) REL-
Properties
Computed structural properties
- XLogP
- 7.4
- Topological polar surface area
- 163 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 29
- Heavy atoms
- 74
- Formal charge
- 2
- Complexity
- 1,540
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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