1,4:3,6-Dianhydro-2-(4-benzoylpiperazin-1-yl)-2-deoxy-5-O-nitrohexitol--hydrogen chloride (1/1)
Basic information
- CAS
134186-08-6- Standard SMILES
Cl.O=C(c1ccccc1)N1CCN([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3O[N+](=O)[O-])CC1- InChIKey
STOIHGNXMCVKLP-BTXUNPJVSA-N- Molecular formula
- C17H22ClN3O6
- Average molar mass
- 399.8 g/mol
- Monoisotopic mass
- 399.1197131
Names & identifiers
- Preferred name
- 1,4:3,6-Dianhydro-2-(4-benzoylpiperazin-1-yl)-2-deoxy-5-O-nitrohexitol--hydrogen chloride (1/1)
- IUPAC
- [(3S,3aR,6S,6aS)-3-(4-benzoylpiperazin-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride
Names & synonyms
134186-08-6DTXSID709285001,4:3,6-Dianhydro-2-(4-benzoylpiperazin-1-yl)-2-deoxy-5-O-nitrohexitol--hydrogen chloride (1/1)RefChem:1053385DTXCID5013572675-(4-Benzoylpiperazin-1-yl)-5-deoxy-1,4:3,6-dianhydro-L-iditol 2-nitrate hydrochloride1,4:3,6-Dianhydro-2-(4-benzoyl-1-piperazinyl)-2-deoxy-L-iditol 5-nitrate hydrochlorideL-Iditol, 1,4:3,6-dianhydro-2-(4-benzoyl-1-piperazinyl)-2-deoxy-, 5-nitrate, hydrochloride1,4:3,6-Dianhydro-2-(4-benzoylpiperazin-1-yl)-2-deoxy-5-O-nitro-L-iditol--hydrogen chloride (1/1)
Database identifiers
- CAS
134186-08-6- PubChem CID
- 3077409
- DTXSID
DTXSID70928500
Properties
Computed structural properties
- Topological polar surface area
- 97.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 527
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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