5-((5-((4-Chloro-6-((3-sulphophenyl)amino)-1,3,5-triazin-2-yl)amino)-2-sulphophenyl)azo)-1-ethyl-1,2-dihydro-6-hydroxy-4-methyl-2-oxopyridine-3-methanesulphonic acid
Completing data — refresh the page later to see the latest
Basic information
- CAS
36508-10-8- Standard SMILES
CCn1c(O)c(CS(=O)(=O)O)c(C)c(N=Nc2cc(Nc3nc(Cl)nc(Nc4cccc(S(=O)(=O)O)c4)n3)ccc2S(=O)(=O)O)c1=O- InChIKey
WKQYCYAFALACBK-UHFFFAOYSA-N- Molecular formula
- C24H23ClN8O11S3
- Average molar mass
- 731.1 g/mol
- Monoisotopic mass
- 730.0336948
Names & identifiers
- Preferred name
- 5-((5-((4-Chloro-6-((3-sulphophenyl)amino)-1,3,5-triazin-2-yl)amino)-2-sulphophenyl)azo)-1-ethyl-1,2-dihydro-6-hydroxy-4-methyl-2-oxopyridine-3-methanesulphonic acid
- IUPAC
- 4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic acid
- English name
- 5-[[5-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-1-ethyl-1,2-dihydro-6-hydroxy-4-methyl-2-oxopyridine-3-methanesulphonic acid
- Molecular formula
- C24H23ClN8O11S3
- Molecular weight
- 731.13
Names & synonyms
36508-10-8EINECS 253-075-95-((5-((4-Chloro-6-((3-sulphophenyl)amino)-1,3,5-triazin-2-yl)amino)-2-sulphophenyl)azo)-1-ethyl-1,2-dihydro-6-hydroxy-4-methyl-2-oxopyridine-3-methanesulphonic acidSCHEMBL12646574SCHEMBL13587215HUKARNXXFNUFKO-UHFFFAOYSA-NWKQYCYAFALACBK-UHFFFAOYSA-NDTXSID701029583NS000583353-Pyridinemethanesulfonic acid, 5-((5-((4-chloro-6-((3-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-2-sulfophenyl)azo)-1-ethyl-1,2-dihydro-6-hydroxy-4-methyl-2-oxo-5-[2-[5-[[4-Chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-1-ethyl-1,2-dihydro-6-hydroxy-4-methyl-2-oxo-3-pyridinemethanesulfonic acid5-[5-[4-Chloro-6-(3-sulfophenylamino)-1,3,5-triazin-2-ylamino]-2-sulfophenylazo]-1-ethyl-1,2-dihydro-6-hydroxy-4-methyl-2-oxo-3-pyridinemethanesulfonic acid
Show more names
2-[[1,6-Dihydro-1-ethyl-2-hydroxy-4-methyl-6-oxo-5-(sulfomethyl)pyridine-3-yl]azo]-4-[[4-chloro-6-(3-sulfophenylamino)-s-triazine-2-yl]amino]benzenesulfonic acid
Properties
Computed structural propertiesFilling in
- XLogP
- 1
- Topological polar surface area
- 316 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 11
- Heavy atoms
- 47
- Formal charge
- 0
- Complexity
- 1,610
Physicochemical properties
- Density
- 1.81 · 1.81±0.1 g/cm3(Predicted)
- pka
- -1.48 · -1.48±0.50(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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