1h-pyrazole-3-carboxylic acid, 4,4'-(1,2-ethenediylbis((3-sulfo-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(6-sulfo-3,1-phenylene)azo))bis(4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, sodium salt

Substructure search Find similar structures

Basic information

CAS: 85959-09-7
Standard SMILES: O=C(O)C1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1N=Nc1cc(Nc2nc(Cl)nc(Nc3ccc(/C=C/c4ccc(Nc5nc(Cl)nc(Nc6ccc(S(=O)(=O)[O-])c(N=NC7C(=O)N(c8ccc(S(=O)(=O)[O-])cc8)N=C7C(=O)O)c6)n5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)n2)ccc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: WPQITRLFJZQCJY-VEQUGJCOSA-H
Molecular formula: C52H30Cl2N18Na6O24S6
Average molar mass: 1,692.1 g/mol
Monoisotopic mass: 1,689.876782

Names & identifiers

Preferred name: 1h-pyrazole-3-carboxylic acid, 4,4'-(1,2-ethenediylbis((3-sulfo-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(6-sulfo-3,1-phenylene)azo))bis(4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, sodium salt
IUPAC: hexasodium;5-[[4-[3-[[3-carboxy-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]-4-sulfonatoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[3-[[3-carboxy-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]-4-sulfonatoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate

Names & synonyms

85959-09-71H-Pyrazole-3-carboxylic acid, 4,4'-(1,2-ethenediylbis((3-sulfo-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(6-sulfo-3,1-phenylene)azo))bis(4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, sodium salt1H-Pyrazole-3-carboxylic acid, 4,4'-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(6-sulfo-3,1-phenylene)azo]]bis[4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, sodium saltRefChem:438997288-999-1EINECS 288-999-11H-Pyrazole-3-carboxylic acid, 4,4'-(1,2-ethenediylbis((3-sulfo-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(6-sulfo-3,1-phenylene)azo))bis(4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, sodiumsalt

Database identifiers

CAS: 85959-09-7
PubChem CID: 56841109
EC Number: 288-999-1

Properties

Computed structural properties

Topological polar surface area: 708 Å²
Hydrogen bond donors: 6
Hydrogen bond acceptors: 40
Rotatable bonds: 18
Heavy atoms: 108
Formal charge: 0
Complexity: 3,640

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 3 items

This chemical does not meet GHS hazard criteria for 100% (17 of 17) of all reports.

Not Classified

Aggregated GHS information provided per 17 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 2 items

Chemical: 1H-Pyrazole-3-carboxylic acid, 4,4'-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(6-sulfo-3,1-phenylene)azo]]bis[4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, sodium salt

1H-Pyrazole-3-carboxylic acid, 4,4'-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(6-sulfo-3,1-phenylene)azo]]bis[4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, sodium salt: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Other Safety Information · 1 item

IMAP assessments - 1H-Pyrazole-3-carboxylic acid, 4,4'-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(6-sulfo-3,1-phenylene)azo]]bis[4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, sodium salt: Human health tier I assessment

Hazard Classes and CategoriesNot Classified

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…