Basic information
- CAS
87299-02-3- Standard SMILES
O=C(O)CSc1cccc(SCC(=O)O)c1.OCCN(CCO)CCO.OCCN(CCO)CCO- InChIKey
RCMKDDAHAROQBY-UHFFFAOYSA-N- Molecular formula
- C22H40N2O10S2
- Average molar mass
- 556.7 g/mol
- Monoisotopic mass
- 556.21243782
Names & identifiers
- Preferred name
- Acetic acid, (m-phenylenedithio)di-, compd. with 2,2',2''-nitrilotris(ethanol) (1:2)
- IUPAC
- bis(2-[bis(2-hydroxyethyl)amino]ethanol);2-[3-(carboxymethylsulfanyl)phenyl]sulfanylacetic acid
Names & synonyms
87299-02-3RefChem:1075656DTXSID401007479(m-Phenylenedithio)diacetic acid 2,2',2''-nitrilotriethanol salt (1:2)2,2'-(1,3-Phenylenedisulfanediyl)diacetic acid--2,2',2''-nitrilotri(ethan-1-ol) (1/2)2,2'-[1,3-Phenylenebis(sulfanediyl)]diacetic acid--2,2',2''-nitrilotri(ethan-1-ol) (1/2)
Database identifiers
- CAS
87299-02-3- PubChem CID
- 55686
- DTXSID
DTXSID401007479
Properties
Computed structural properties
- Topological polar surface area
- 253 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 18
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 289
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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