Benzenesulfonic acid, 4-((4-chloro-6-((2-methyl-4-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-2-((1-(2,5-dichloro-4-sulfophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl)azo)-, trisodium salt

HCID 175198

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Basic information

CAS: 72829-26-6
Standard SMILES: CC1=NN(c2cc(Cl)c(S(=O)(=O)[O-])cc2Cl)C(=O)C1N=Nc1cc(Nc2nc(Cl)nc(Nc3ccc(S(=O)(=O)[O-])cc3C)n2)ccc1S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIKey: NMXIYULPLGQHTR-UHFFFAOYSA-K
Molecular formula: C26H17Cl3N9Na3O10S3
Average molar mass: 887 g/mol
Monoisotopic mass: 884.901917

Overview

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Names & identifiers

Preferred name: Benzenesulfonic acid, 4-((4-chloro-6-((2-methyl-4-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-2-((1-(2,5-dichloro-4-sulfophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl)azo)-, trisodium salt
IUPAC: trisodium;2,5-dichloro-4-[4-[[5-[[4-chloro-6-(2-methyl-4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate
English name: trisodium 4-[[4-chloro-6-[(2-methyl-4-sulphonatophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-[[1-(2,5-dichloro-4-sulphonatophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]azo]benzenesulphonate
Molecular formula: C26H17Cl3N9Na3O10S3
Molecular weight: 886.99079

Names & synonyms

72829-26-6Benzenesulfonic acid, 4-((4-chloro-6-((2-methyl-4-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-2-((1-(2,5-dichloro-4-sulfophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl)azo)-, trisodium saltBenzenesulfonic acid, 4-[[4-chloro-6-[(2-methyl-4-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-[[1-(2,5-dichloro-4-sulfophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]azo]-, trisodium saltEINECS 276-913-5NMXIYULPLGQHTR-UHFFFAOYSA-KDTXSID9013411411-(2',5'-Dichloro-4'-sulfophenyl)-3-methyl-4-(2''-sulfo-5''-(4'''-chloro-6'''-(2''''-methyl-4''''-sulfophenylamino)-1''',3''',5'''-triazinyl-2'''-amino)phenylazo)-5-pyrazolone, sodium saltBenzenesulfonic acid, 4-((4-chloro-6-((2-methyl-4-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-2-(2-(1-(2,5-dichloro-4-sulfophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl)diazenyl)-, sodium salt (1:3)Benzenesulfonic acid, 4-((4-chloro-6-((2-methyl-4-sulfophenyl)amino)-s-triazin-2-yl)amino)-2-((1-(2,5-dichloro-4-sulfophenyl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl)azo)-, trisodium saltNS00062719Trisodium 2,5-dichloro-4-{4-[(5-{[4-chloro-6-(2-methyl-4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino}-2-sulfonatophenyl)diazenyl]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl}benzenesulfonateTrisodium 4-((4-chloro-6-((2-methyl-4-sulphonatophenyl)amino)-1,3,5-triazin-2-yl)amino)-2-((1-(2,5-dichloro-4-sulphonatophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl)azo)benzenesulphonate

Show more names

trisodium 4-[[4-chloro-6-[(2-methyl-4-sulphonatophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-[[1-(2,5-dichloro-4-sulphonatophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]azo]benzenesulphonate4-[[4-Chloro-6-[(2-methyl-4-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-[[[1-(2,5-dichloro-4-sulfophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol]-4-yl]azo]benzenesulfonic acid trisodium saltBenzenesulfonic acid,4-[[4-chloro-6-[(2-methyl-4-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[1-(2,5-dichloro-4-sulfophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]diazenyl]-,sodium salt (1:3)

Database identifiers

CAS: 72829-26-6
PubChem CID: 175198
DTXSID: DTXSID901341141
EC Number: 276-913-5
Nikkaji: J318.857D

Properties

Computed structural properties

Topological polar surface area: 317 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 18
Rotatable bonds: 7
Heavy atoms: 54
Formal charge: 0
Complexity: 1,640

Physicochemical properties

EPA Substance Registry System: 4 · Benzenesulfonic acid, 4-[[4-chloro-6-[(2-methyl-4-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-[[1-(2,5-dichloro-4-sulfophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]azo]-, trisodium salt (72829-26-6)
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 InformationBenzenesulfonic acid, 4-[[4-chloro-6-[(2-methyl-4-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[1-(2,5-dichloro-4-sulfophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]diazenyl]-, sodium salt (1:3): INACTIVE

Suppliers1 total

湖北玖天生物医药科技有限公司027-88013699 17354350817 · [email protected]

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