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85631-91-0 | TRISODIUM 4,5-DIHYDRO-4-[[4-(6-METHYL[2,6'-BIBENZOTHIAZOL]-2'-YL)-2-SULPHONATOPHENYL]AZO]-5-OXO-1-(4-SULPHONATOPHENYL)-1H-PYRAZOLE-3-CARBOXYLATE
CAS No: 85631-91-0 Catalog No: AG004TNG MDL No:
Product Description
Catalog Number:
AG004TNG
Chemical Name:
TRISODIUM 4,5-DIHYDRO-4-[[4-(6-METHYL[2,6'-BIBENZOTHIAZOL]-2'-YL)-2-SULPHONATOPHENYL]AZO]-5-OXO-1-(4-SULPHONATOPHENYL)-1H-PYRAZOLE-3-CARBOXYLATE
CAS Number:
85631-91-0
Molecular Formula:
C31H17N6Na3O9S4
Molecular Weight:
814.7308
IUPAC Name:
trisodium;4-[[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-2-sulfonatophenyl]diazenyl]-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate
InChI:
InChI=1S/C31H20N6O9S4.3Na/c1-15-2-9-20-23(12-15)47-28(32-20)16-3-10-21-24(13-16)48-29(33-21)17-4-11-22(25(14-17)50(44,45)46)34-35-26-27(31(39)40)36-37(30(26)38)18-5-7-19(8-6-18)49(41,42)43;;;/h2-14,26H,1H3,(H,39,40)(H,41,42,43)(H,44,45,46);;;/q;3*+1/p-3
InChI Key:
HRLVKRDNPLVQQM-UHFFFAOYSA-K
SMILES:
[O-]S(=O)(=O)c1cc(ccc1N=NC1C(=O)N(N=C1C(=O)[O-])c1ccc(cc1)S(=O)(=O)[O-])c1sc2c(n1)ccc(c2)c1sc2c(n1)ccc(c2)C.[Na+].[Na+].[Na+]
EC Number:
288-041-2
Properties
Complexity:
1560
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
813.963g/mol
Formal Charge:
0
Heavy Atom Count:
53
Hydrogen Bond Acceptor Count:
16
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
814.719g/mol
Monoisotopic Mass:
813.963g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
311A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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