Basic information
- CAS
72894-29-2- Standard SMILES
O=C(Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc4c(CNc5nc(F)nc(F)c5Cl)cccc4c3S(=O)(=O)[O-])c(O)c12)c1ccccc1.[Na+].[Na+].[Na+]- InChIKey
CTIBUHWESDVLEX-UHFFFAOYSA-K- Molecular formula
- C32H18ClF2N6Na3O11S3
- Average molar mass
- 901.1 g/mol
- Monoisotopic mass
- 899.9545358
Names & identifiers
- Preferred name
- 2,7-Naphthalenedisulfonic acid, 5-(benzoylamino)-3-[2-[5-[[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]methyl]-1-sulfo-2-naphthalenyl]diazenyl]-4-hydroxy-, sodium salt (1:3)
- IUPAC
- trisodium;5-benzamido-3-[[5-[[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]methyl]-1-sulfonatonaphthalen-2-yl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate
- English name
- 2,7-Naphthalenedisulfonic acid, 5-(benzoylamino)-3-[[5-[[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]methyl]-1-sulfo-2-naphthalenyl]azo]-4-hydroxy-, trisodium salt
- Molecular formula
- C32H21ClF2N6O11S3.3Na
- Molecular weight
- 904.17
Names & synonyms
72894-29-2DTXSID608902822,7-Naphthalenedisulfonic acid, 5-(benzoylamino)-3-((5-(((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)methyl)-1-sulfo-2-naphthalenyl)azo)-4-hydroxy-, trisodium salt2,7-Naphthalenedisulfonic acid, 5-(benzoylamino)-3-(2-(5-(((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)methyl)-1-sulfo-2-naphthalenyl)diazenyl)-4-hydroxy-, sodium salt (1:3)2,7-Naphthalenedisulfonic acid, 5-(benzoylamino)-3-[[5-[[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]methyl]-1-sulfo-2-naphthalenyl]azo]-4-hydroxy-, trisodium salt2,7-Naphthalenedisulfonic acid, 5-(benzoylamino)-3-[2-[5-[[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]methyl]-1-sulfo-2-naphthalenyl]diazenyl]-4-hydroxy-, sodium salt (1:3)RefChem:83542DTXCID001079220Trisodium 5-benzamido-3-[(5-{[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]methyl}-1-sulfonatonaphthalen-2-yl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonate5'-Benzoylamino-5-(5-chloro-2,6-difluoro-4-pyrimidinylaminomethyl)-4'-hydroxy-(2,3'-azobisnaphthalene)-1,2',7'-trisulfonic acid trisodium salt
Properties
Computed structural properties
- Topological polar surface area
- 309 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 7
- Heavy atoms
- 58
- Formal charge
- 0
- Complexity
- 1,690
Physicochemical properties
- EPA Substance Registry System
- 2 · 2,7-Naphthalenedisulfonic acid, 5-(benzoylamino)-3-[[5-[[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]methyl]-1-sulfo-2-naphthalenyl]azo]-4-hydroxy-, trisodium salt (72894-29-2)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2,7-Naphthalenedisulfonic acid, 5-(benzoylamino)-3-[2-[5-[[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]methyl]-1-sulfo-2-naphthalenyl]diazenyl]-4-hydroxy-, sodium salt (1:3): INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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