Basic information
- CAS
83417-31-6- Standard SMILES
O=S(=O)(O)c1ccc2c(O)c(N=Nc3ccc4c(CNc5nc(F)nc(F)c5Cl)cccc4c3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1.[K+].[Na+]- InChIKey
WNHCMCPDWSTCCT-BAINLSDMSA-H- Molecular formula
- C25H16ClF2KN5NaO10S3+2
- Average molar mass
- 778.2 g/mol
- Monoisotopic mass
- 776.925065
Names & identifiers
- Preferred name
- 3-((5-(((5-Chloro-2,6-difluoro-4-pyrimidinyl)amino)methyl)-1-sulpho-2-naphthyl)azo)-4-hydroxynaphthalene-2,7-disulphonic acid, potassium sodium salt
- IUPAC
- potassium;sodium;3-[[5-[[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]methyl]-1-sulfonaphthalen-2-yl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
- English name
- 3-[[5-[[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]methyl]-1-sulpho-2-naphthyl]azo]-4-hydroxynaphthalene-2,7-disulphonic acid, potassium sodium salt
- Molecular formula
- C50H26Cl2F4K3N10Na3O20S6
- Molecular weight
- 1612.3502628
Names & synonyms
EINECS 280-446-283417-31-63-((5-(((5-Chloro-2,6-difluoro-4-pyrimidinyl)amino)methyl)-1-sulpho-2-naphthyl)azo)-4-hydroxynaphthalene-2,7-disulphonic acid, potassium sodium saltLIYJKRZBXWZPMW-UHFFFAOYSA-N3-[[5-[[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]methyl]-1-sulpho-2-naphthyl]azo]-4-hydroxynaphthalene-2,7-disulphonic acid, potassium sodium salt3-[[5-[[(5-Chloro-2,6-difluoro-4-pyrimidinyl)amino]methyl]-1-sulfo-2-naphthalenyl]azo]-4-hydroxy-2,7-naphthalenedisulfonic acid potassium sodium salt3-[[5-[[(5-Chloro-2,6-difluoro-4-pyrimidinyl)amino]methyl]-1-sulfo-2-naphthalenyl]azo]-4-hydroxy-2,7-naphthalenedisulfonic acid/potassium/sodium,(1:x:x) salt
Database identifiers
- CAS
83417-31-6- PubChem CID
- 136192517
- EC Number
- 280-446-2
Properties
Computed structural properties
- Topological polar surface area
- 271 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 8
- Heavy atoms
- 48
- Formal charge
- 2
- Complexity
- 1,450
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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