Basic information
- CAS
105892-19-1- Standard SMILES
O=C([O-])CSc1ccc([N+](=O)[O-])cc1.OCC[NH2+]CCO- InChIKey
MKWWIMHCZQEYPR-UHFFFAOYSA-N- Molecular formula
- C12H18N2O6S
- Average molar mass
- 318.35 g/mol
- Monoisotopic mass
- 318.08855747
Names & identifiers
- Preferred name
- Acetic acid, ((4-nitrophenyl)thio)-, compd. with 2,2'-iminobis(ethanol) (1:1)
- IUPAC
- bis(2-hydroxyethyl)azanium;2-(4-nitrophenyl)sulfanylacetate
Names & synonyms
((4-Nitrophenyl)thio)acetic acid 2,2'-iminobis(ethanol) (1:1)105892-19-1DTXSID80147407RefChem:315996DTXCID40698982-Hydroxy-N-(2-hydroxyethyl)ethan-1-aminium [(4-nitrophenyl)sulfanyl]acetate
Database identifiers
- CAS
105892-19-1- PubChem CID
- 60053
- DTXSID
DTXSID80147407
Properties
Computed structural properties
- Topological polar surface area
- 168 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 243
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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