1H-Azepine, hexahydro-1-(1,2-dithiolan-4-yl)-, oxalate (1:1)
Basic information
- CAS
28822-52-8- Standard SMILES
C1CCC[NH+](C2CSSC2)CC1.O=C([O-])C(=O)O- InChIKey
PFQJOZZZWUDTIY-UHFFFAOYSA-N- Molecular formula
- C11H19NO4S2
- Average molar mass
- 293.4 g/mol
- Monoisotopic mass
- 293.07555043
Names & identifiers
- Preferred name
- 1H-Azepine, hexahydro-1-(1,2-dithiolan-4-yl)-, oxalate (1:1)
- IUPAC
- 1-(dithiolan-4-yl)azepan-1-ium;2-hydroxy-2-oxoacetate
Names & synonyms
4-Hexamethyleneimino-1,2-dithiolane oxalate1H-AZEPINE, HEXAHYDRO-1-(1,2-DITHIOLAN-4-YL)-, OXALATE (1:1)1-(1,2-Dithiolan-4-yl)hexahydro-1-H-azepine oxalate (1:1)28822-52-8DTXSID70183016RefChem:237352DTXCID801055071-(1,2-Dithiolan-4-yl)azepan-1-ium hydrogen ethanedioate
Database identifiers
- CAS
28822-52-8- PubChem CID
- 34349
- DTXSID
DTXSID70183016
Properties
Computed structural properties
- Topological polar surface area
- 132 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 205
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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