Basic information
- CAS
42739-91-3- Standard SMILES
CC(C[NH+](C)C)C(O)(c1ccc(OCCCl)cc1)c1ccc(OCCCl)cc1.[Cl-]- InChIKey
BTSUJFBLLBAQRE-UHFFFAOYSA-N- Molecular formula
- C22H30Cl3NO3
- Average molar mass
- 462.8 g/mol
- Monoisotopic mass
- 461.129127
Names & identifiers
- Preferred name
- Benzyl alcohol, 4-(2-chloroethoxy)-alpha-(4-(2-chloroethoxy)phenyl)-alpha-(2-(dimethylamino)-1-methylethyl)-, hydrochloride
- IUPAC
- [3,3-bis[4-(2-chloroethoxy)phenyl]-3-hydroxy-2-methylpropyl]-dimethylazanium chloride
Names & synonyms
42739-91-3Benzyl alcohol, 4-(2-chloroethoxy)-alpha-(4-(2-chloroethoxy)phenyl)-alpha-(2-(dimethylamino)-1-methylethyl)-, hydrochlorideRefChem:328552Benzyl alcohol, 4-(2-chloroethoxy)-alpha-(4-(2-chloroethoxy)phenyl)-alpha- (2-(dimethylamino)-1-methylethyl)-, hydrochloride
Database identifiers
- CAS
42739-91-3- PubChem CID
- 39245
Properties
Computed structural properties
- Topological polar surface area
- 43.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 11
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 394
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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