Basic information
- CAS
76404-06-3- Standard SMILES
C[N+]1(CC(=O)c2ccc(-c3ccccc3)cc2)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.[Br-]- InChIKey
HJVNWGRHVLCOTL-UHFFFAOYSA-M- Molecular formula
- C52H60BrClN4O5S
- Average molar mass
- 968.5 g/mol
- Monoisotopic mass
- 966.31563
Overview
drug combination used for treatment of psychosomatic syndromes; duo-tran 1 contains 20mg phentonium & 1mg perphenazine; duo-tran 2 contains 20mg phentonium & 2mg perphenazine
Names & identifiers
- Preferred name
- Duo-tran
- IUPAC
- 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;[8-methyl-8-[2-oxo-2-(4-phenylphenyl)ethyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;bromide
Names & synonyms
Duo-tran76404-06-3RefChem:135988DTXSID609977808-[2-([1,1'-Biphenyl]-4-yl)-2-oxoethyl]-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octan-8-ium bromide--2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethan-1-ol (1/1/1)8-Azoniabicyclo(3.2.1)octane, 8-(2-(1,1'-biphenyl)-4-yl-2-oxoethyl)-3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-, bromide, (3(S)-endo)-, mixt. with 4-(3-(2-chloro-10H-phenothiazin-10-yl)propyl)-1-piperazineethanol
Database identifiers
- CAS
76404-06-3- PubChem CID
- 192083
- DTXSID
DTXSID60997780
Properties
Computed structural properties
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 15
- Heavy atoms
- 64
- Formal charge
- 0
- Complexity
- 1,200
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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