Basic information
- CAS
121943-05-3- Standard SMILES
Cl.Cl.O=c1[nH]c2ccccc2n1CCCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1- InChIKey
WLQNDJDNLPVSFG-UHFFFAOYSA-N- Molecular formula
- C28H31Cl3N4OS
- Average molar mass
- 578 g/mol
- Monoisotopic mass
- 576.128416
Names & identifiers
- Preferred name
- 2H-Benzimidazol-2-one, 1,3-dihydro-1-(3-(4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)propyl)-, dihydrochloride, hydrate
- IUPAC
- 3-[3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl]-1H-benzimidazol-2-one;dihydrochloride
Names & synonyms
121943-05-32H-Benzimidazol-2-one, 1,3-dihydro-1-(3-(4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)propyl)-, dihydrochloride, hydrateRefChem:268487DTXSID709240271-{3-[4-(8-Chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)piperazin-1-yl]propyl}-1H-1,3-benzimidazol-2-ol--hydrogen chloride (1/2)1-{3-[4-(8-Chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)piperazin-1-yl]propyl}-1H-benzimidazol-2-ol--hydrogen chloride (1/2)
Database identifiers
- CAS
121943-05-3- PubChem CID
- 3078613
- DTXSID
DTXSID70924027
Properties
Computed structural properties
- Topological polar surface area
- 64.1 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 734
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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