Metilsulfato de tematropio
Basic information
- CAS
113932-41-5- Standard SMILES
CCOC(=O)C(C(=O)OC1CC2CCC(C1)[N+]2(C)C)c1ccccc1.COS(=O)(=O)[O-]- InChIKey
YLMCBOIUJONUGH-UHFFFAOYSA-M- Molecular formula
- C21H31NO8S
- Average molar mass
- 457.5 g/mol
- Monoisotopic mass
- 457.17703812
Names & identifiers
- Preferred name
- Metilsulfato de tematropio
- IUPAC
- 1-O-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-O-ethyl 2-phenylpropanedioate;methyl sulfate
- English name
- Tematropium
- Molecular formula
- C20H28NO4.CH3O4S
- Molecular weight
- 457.54
Names & synonyms
Tematropium metilsulphateTematropium methylsulphateCDDD-3602Metilsulfato de tematropioMetilsulfate de tematropiumSCHEMBL667952CHEMBL4594235DTXSID60921242NEA93241NS001229893-[(3-Ethoxy-3-oxo-2-phenylpropanoyl)oxy]-8,8-dimethyl-8-azabicyclo[3.2.1]octan-8-ium methyl sulfateHGP6
Show more names
CDDD3602TematropiumTematropium methylsulfateTematropium, 10 mM in DMSOTematropium，Tematropium methylsulfate1-O-(8,8-Dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)3-O-ethyl2-phenylpropanedioate
Database identifiers
- CAS
113932-41-5- PubChem CID
- 60616
- DTXSID
DTXSID60921242- ChEMBL
CHEMBL4594235
Properties
Computed structural properties
- Topological polar surface area
- 127 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 573
Physicochemical properties
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Soluble in DMSO
- form
- Solid
- color
- White to off-white
- FDA UNII
- 2 T52M232D8 · 2T52M232D8
Chemistry & industry
Applications
UsesAnticholinergic.
Additional notes
DefinitionChEBI: Tematropium methylsulfate is a tropane alkaloid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…