Basic information
- CAS
115-63-9- Standard SMILES
COS(=O)(=O)[O-].C[N+]1(C)CCN(CC(O)(c2ccccc2)C2CCCCC2)CC1- InChIKey
NSILVESQCSUIAJ-UHFFFAOYSA-M- Molecular formula
- C21H36N2O5S
- Average molar mass
- 428.6 g/mol
- Monoisotopic mass
- 428.23449343
Overview
Hexocyclium methyl sulfate is a member of phenylethanolamines, an ethanolamine sulfate salt and a piperazinium salt.
Names & identifiers
- Preferred name
- Tral
- IUPAC
- 1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol;methyl sulfate
- English name
- hexocyclium metilsulfate
- Molecular formula
- C21H36N2O5S
- Molecular weight
- 428.58594
Names & synonyms
Hexocyclium metilsulfate115-63-9TralHexocyclium methylsulfateHexocyclium methyl sulfateHexocyclium methylsulphateMetilsulfato de hexocicloMetilsulfate d'hexocycliumHexocyclii metilsulfasHexocyclium metilsulphateDTXSID402312384OPZ2Q0VB
Show more names
HexocycliumAb 803Nsc30256Hexocyclium methosulfateHexacyclium methyl sulfate4-(2-Cyclohexyl-2-hydroxy-2-phenylethyl)-1,1-dimethylpiperazin-1-ium Methyl Sulfate4-(.beta.-Cyclohexyl-.beta.-hydroxyphenethyl)-1,1-dimethylpiperazinium methyl sulfate
NSC-30256CHEBI:5708DTXCID303123hexocyclium (cation)RefChem:58020A03AB10204-097-2Traline
Database identifiers
- CAS
115-63-9- PubChem CID
- 101587
- DTXSID
DTXSID4023123
Properties
Computed structural properties
- Topological polar surface area
- 98.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 453
Experimental & physicochemical properties
Human Drugs
FDA approved drugs -> Active ingredient
FDA approved drugs -> Active ingredient
Physicochemical properties
- Melting point
- 200 · 200-210°
- Density
- 1.1209 · 1.1209 (rough estimate)
- refractive index
- 1.651 · 1.6510 (estimate)
- FDA UNII
- 84 OPZ2Q0VB · 84OPZ2Q0VB
- ATC code
- 3 AB10 · A03AB10
Chemistry & industry
Applications
UsesHexocyclium inhibits muscarinic action of acetylcholine on postganglionic parasympathetic effector regions. It is used for treating stomach ulcers.
Upstream & downstream products
Upstream raw materials
Suppliers7 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
United Life Science020-82099279 18988968278 · [email protected]
Chongqing jooe co., ltd+86-15223382610 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
Alfa Chemistry+1-5166625404 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Additional notes
DefinitionChEBI: Hexocyclium methyl sulfate is a member of phenylethanolamines, an ethanolamine sulfate salt and a piperazinium salt.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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