Benzoic acid, 2-(2-(6-((4-(2-(6-(benzoylamino)-1-hydroxy-3-sulfo-2-naphthalenyl)diazenyl)-3-methylbenzoyl)amino)-1-hydroxy-3-sulfo-2-naphthalenyl)diazenyl)-, sodium salt (1:3)
Basic information
- CAS
72152-50-2- Standard SMILES
Cc1cc(C(=O)Nc2ccc3c(O)c(N=Nc4ccccc4C(=O)[O-])c(S(=O)(=O)[O-])cc3c2)ccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(NC(=O)c3ccccc3)ccc2c1O.[Na+].[Na+].[Na+]- InChIKey
RJWRCCXNBNASSI-UHFFFAOYSA-K- Molecular formula
- C42H27N6Na3O12S2
- Average molar mass
- 940.8 g/mol
- Monoisotopic mass
- 940.08214551
Names & identifiers
- Preferred name
- Benzoic acid, 2-(2-(6-((4-(2-(6-(benzoylamino)-1-hydroxy-3-sulfo-2-naphthalenyl)diazenyl)-3-methylbenzoyl)amino)-1-hydroxy-3-sulfo-2-naphthalenyl)diazenyl)-, sodium salt (1:3)
- IUPAC
- trisodium;2-[[6-[[4-[(6-benzamido-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl]-3-methylbenzoyl]amino]-1-hydroxy-3-sulfonatonaphthalen-2-yl]diazenyl]benzoate
- English name
- trisodium 2-[[6-[[4-[[6-(benzoylamino)-1-hydroxy-3-sulphonato-2-naphthyl]azo]-3-methylbenzoyl]amino]-1-hydroxy-3-sulphonato-2-naphthyl]azo]benzoate
- Molecular formula
- C42H27N6Na3O12S2
- Molecular weight
- 940.79609
Names & synonyms
72152-50-2DTXSID80890188EINECS 276-404-8Benzoic acid, 2-((6-((4-((6-(benzoylamino)-1-hydroxy-3-sulfo-2-naphthalenyl)azo)-3-methylbenzoyl)amino)-1-hydroxy-3-sulfo-2-naphthalenyl)azo)-, trisodium saltBenzoic acid, 2-(2-(6-((4-(2-(6-(benzoylamino)-1-hydroxy-3-sulfo-2-naphthalenyl)diazenyl)-3-methylbenzoyl)amino)-1-hydroxy-3-sulfo-2-naphthalenyl)diazenyl)-, sodium salt (1:3)Benzoic acid, 2-[2-[6-[[4-[2-[6-(benzoylamino)-1-hydroxy-3-sulfo-2-naphthalenyl]diazenyl]-3-methylbenzoyl]amino]-1-hydroxy-3-sulfo-2-naphthalenyl]diazenyl]-, sodium salt (1:3)Benzoic acid, 2-[[6-[[4-[[6-(benzoylamino)-1-hydroxy-3-sulfo-2-naphthalenyl]azo]-3-methylbenzoyl]amino]-1-hydroxy-3-sulfo-2-naphthalenyl]azo]-, trisodium saltRefChem:118317DTXCID001079113Trisodium 2-((6-((4-((6-(benzoylamino)-1-hydroxy-3-sulphonato-2-naphthyl)azo)-3-methylbenzoyl)amino)-1-hydroxy-3-sulphonato-2-naphthyl)azo)benzoateTrisodium 2-[(6-{4-[(6-benzamido-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl]-3-methylbenzamido}-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl]benzoate
Properties
Computed structural properties
- Topological polar surface area
- 319 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 8
- Heavy atoms
- 65
- Formal charge
- 0
- Complexity
- 1,850
Physicochemical properties
- EPA Substance Registry System
- 2 · Benzoic acid, 2-[[6-[[4-[[6-(benzoylamino)-1-hydroxy-3-sulfo-2-naphthalenyl]azo]-3-methylbenzoyl]amino]-1-hydroxy-3-sulfo-2-naphthalenyl]azo]-, trisodium salt (72152-50-2)
- 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.
Hazard information
Regulatory InformationChemical: Benzoic acid, 2-[[6-[[4-[[6-(benzoylamino)-1-hydroxy-3-sulfo-2-naphthalenyl]azo]-3-methylbenzoyl]amino]-1-hydroxy-3-sulfo-2-naphthalenyl]azo]-, trisodium salt
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 2-[2-[6-[[4-[2-[6-(benzoylamino)-1-hydroxy-3-sulfo-2-naphthalenyl]diazenyl]-3-methylbenzoyl]amino]-1-hydroxy-3-sulfo-2-naphthalenyl]diazenyl]-, sodium salt (1:3): INACTIVE
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Compound notes
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