Basic information
- CAS
21609-82-5- Standard SMILES
Cl.Cl.c1ccc(CN2CCN(C3CCCSc4ccccc43)CC2)cc1- InChIKey
BSMYVMVNJQNKHF-UHFFFAOYSA-N- Molecular formula
- C21H28Cl2N2S
- Average molar mass
- 411.4 g/mol
- Monoisotopic mass
- 410.1350255
Names & identifiers
- Preferred name
- 1-Benzyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine--hydrogen chloride (1/2)
- IUPAC
- 1-benzyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine;dihydrochloride
Names & synonyms
21609-82-5DTXSID009442131-Benzyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine--hydrogen chloride (1/2)RefChem:1054973DTXCID2013725651-Benzyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine dihydrochloridePiperazine, 1-benzyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)-, dihydrochloride
Database identifiers
- CAS
21609-82-5- PubChem CID
- 210786
- DTXSID
DTXSID00944213
Properties
Computed structural properties
- Topological polar surface area
- 31.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 374
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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