Basic information
- CAS
100983-89-9- Standard SMILES
O=C1C(Cl)=C(Nc2ccc(NCCO)c(S(=O)(=O)CCO)c2)C(=O)C(Cl)=C1Nc1ccc(NCCO)c(S(=O)(=O)CCO)c1- InChIKey
UHRFYALDABAVIC-UHFFFAOYSA-N- Molecular formula
- C26H30Cl2N4O10S2
- Average molar mass
- 693.6 g/mol
- Monoisotopic mass
- 692.0780409
Names & identifiers
- Preferred name
- 2,5-Dichloro-3,6-bis((4-((2-hydroxyethyl)amino)-3-((2-hydroxyethyl)sulfonyl)phenyl)amino)-2,5-cyclohexadiene-1,4-dione
- IUPAC
- 2,5-dichloro-3,6-bis[4-(2-hydroxyethylamino)-3-(2-hydroxyethylsulfonyl)anilino]cyclohexa-2,5-diene-1,4-dione
Names & synonyms
100983-89-92,5-Dichloro-3,6-bis[[4-[(2-hydroxyethyl)amino]-3-[(2-hydroxyethyl)sulfonyl]phenyl]amino]-2,5-cyclohexadiene-1,4-dione2,5-Dichloro-3,6-bis((4-((2-hydroxyethyl)amino)-3-((2-hydroxyethyl)sulfonyl)phenyl)amino)-2,5-cyclohexadiene-1,4-dioneRefChem:247318UHRFYALDABAVIC-UHFFFAOYSA-NDTXSID601105728
Database identifiers
- CAS
100983-89-9- PubChem CID
- 13628645
- DTXSID
DTXSID601105728- EC Number
- 426-700-1
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 248 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 16
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,210
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationREACH registered substance: 2,5-dichloro-3,6-bis{4-[(2-hydroxyethyl)amino]-3-[(2-hydroxyethyl)sulfonyl]anilino}-1,4-benzoquinone (EC: 426-700-1)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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