Basic information
- CAS
60662-80-8- Standard SMILES
Cc1cc(NS(=O)(=O)c2ccc(NC(CC(c3ccccc3)S(=O)(=O)O)S(=O)(=O)O)cc2)nc(C)n1.[Na+]- InChIKey
FXTUNASOOLUGMX-UHFFFAOYSA-N- Molecular formula
- C21H24N4NaO8S3+
- Average molar mass
- 579.6 g/mol
- Monoisotopic mass
- 579.06539654
Names & identifiers
- Preferred name
- Disodium 1-[[4-[[(2,6-dimethyl-4-pyrimidinyl)amino]sulphonyl]phenyl]amino]-3-phenylpropane-1,3-disulphonate
- IUPAC
- sodium 1-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]anilino]-3-phenylpropane-1,3-disulfonic acid
- English name
- disodium 1-[[4-[[(2,6-dimethyl-4-pyrimidinyl)amino]sulphonyl]phenyl]amino]-3-phenylpropane-1,3-disulphonate
- Molecular formula
- C21H22N4Na2O8S3
- Molecular weight
- 600.59592
Names & synonyms
EINECS 262-358-660662-80-8Disodium 1-((4-(((2,6-dimethyl-4-pyrimidinyl)amino)sulphonyl)phenyl)amino)-3-phenylpropane-1,3-disulphonateDisodium 1-[[4-[[(2,6-dimethyl-4-pyrimidinyl)amino]sulphonyl]phenyl]amino]-3-phenylpropane-1,3-disulphonateRefChem:134945262-358-6FXTUNASOOLUGMX-UHFFFAOYSA-NDTXSID3010242481-[[4-[[(2,6-Dimethyl-4-pyrimidinyl)amino]sulfonyl]phenyl]amino]-3-phenyl-1,3-propanedisulfonic acid disodium salt
Database identifiers
- CAS
60662-80-8- PubChem CID
- 3085196
- DTXSID
DTXSID301024248- EC Number
- 262-358-6
Properties
Computed structural properties
- Topological polar surface area
- 218 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 10
- Heavy atoms
- 37
- Formal charge
- 1
- Complexity
- 1,020
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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