Basic information
- CAS
1599467-96-5- Standard SMILES
COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC- InChIKey
YXSLJKQTIDHPOT-LGHDNDGLSA-N- Molecular formula
- C53H72N2O12+2
- Average molar mass
- 929.1 g/mol
- Monoisotopic mass
- 928.50852574
Names & identifiers
- Preferred name
- Atracurium, (1R,2R,1'R,2'S)-(+/-)-
- IUPAC
- 5-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate
Names & synonyms
UNII-6I6ZV2IVUX6I6ZV2IVUXAtracurium, (1R,2R,1'R,2'S)-(+/-)-1599467-96-5Rac-(1R,2R,1'R,2'S)-2,2'-(pentane-1,5-diylbis(oxy(3-oxopropane-3,1-diyl)))bis(1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium)SCHEMBL3819629(1R,2R,1'R,2'S)-(+/-)-atracuriumCISATRACURIUM BESILATE IMPURITY H [EP IMPURITY]Q27264944(1R,1'R,2R,2'S)-2,2'-[pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]]bis[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium]rel-(1R,1'R,2R,2'S)-2,2'-[1,5-Pentanediylbis[oxy(3-oxo-3,1-propanediyl)]]bis[1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methylisoquinolinium]
Database identifiers
- CAS
1599467-96-5- PubChem CID
- 175693
- UNII
- 6I6ZV2IVUX
Properties
Computed structural properties
- XLogP
- 7.9
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 26
- Heavy atoms
- 67
- Formal charge
- 2
- Complexity
- 1,390
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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