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22961-46-2 | 1H-Pyrazole-3-carboxylic acid, 4-[2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, sodium salt (1:3)
CAS No: 22961-46-2 Catalog No: AG002LOT MDL No:
Product Description
Catalog Number:
AG002LOT
Chemical Name:
1H-Pyrazole-3-carboxylic acid, 4-[2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, sodium salt (1:3)
CAS Number:
22961-46-2
Molecular Formula:
C19H11Cl2N8Na3O9S2++
Molecular Weight:
699.3442
IUPAC Name:
trisodium;4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]diazenyl]-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate
InChI:
InChI=1S/C19H12Cl2N8O9S2.3Na/c20-17-23-18(21)25-19(24-17)22-8-1-6-11(12(7-8)40(36,37)38)26-27-13-14(16(31)32)28-29(15(13)30)9-2-4-10(5-3-9)39(33,34)35;;;/h1-7,13H,(H,31,32)(H,33,34,35)(H,36,37,38)(H,22,23,24,25);;;/q;3*+1/p-3
InChI Key:
RHHJXTGDVDXBLV-UHFFFAOYSA-K
SMILES:
O=C1N(N=C(C1N=Nc1ccc(cc1S(=O)(=O)O)Nc1nc(Cl)nc(n1)Cl)C(=O)[O-])c1ccc(cc1)S(=O)(=O)O.[Na+].[Na+].[Na+]
EC Number:
245-353-3
Properties
Complexity:
1210
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
695.9g/mol
Formal Charge:
0
Heavy Atom Count:
43
Hydrogen Bond Acceptor Count:
16
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
697.317g/mol
Monoisotopic Mass:
695.9g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
279A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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