Basic information
- CAS
87298-99-5- Standard SMILES
O=C(O)CSc1ccc(Oc2ccc(SCC(=O)O)cc2)cc1.OCCN(CCO)CCO.OCCN(CCO)CCO- InChIKey
OYNLMOCUDVLTRC-UHFFFAOYSA-N- Molecular formula
- C28H44N2O11S2
- Average molar mass
- 648.8 g/mol
- Monoisotopic mass
- 648.23865257
Names & identifiers
- Preferred name
- Acetic acid, (oxybis(p-phenylenethio))di-, compd. with 2,2',2''-nitrilotris(ethanol) (1:2)
- IUPAC
- bis(2-[bis(2-hydroxyethyl)amino]ethanol);2-[4-[4-(carboxymethylsulfanyl)phenoxy]phenyl]sulfanylacetic acid
Names & synonyms
(Oxybis(p-phenylenethio))diacetic acid 2,2',2''-nitrilotriethanol (1:2)87298-99-5DTXSID60236267RefChem:316336DTXCID601587582,2'-[Oxybis(4,1-phenylenesulfanediyl)]diacetic acid--2,2',2''-nitrilotri(ethan-1-ol) (1/2)
Database identifiers
- CAS
87298-99-5- PubChem CID
- 55682
- DTXSID
DTXSID60236267
Properties
Computed structural properties
- Topological polar surface area
- 262 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 20
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 408
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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