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85136-27-2 | TRISODIUM 4-[[4-[[6-(3-TERT-BUTYLPHENOXY)- 4-CHLORO-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULPHONATOPHENYL]AZO]-4,5-DIHYDRO-5-OXO-1-(4-SULPHONATOPHENYL)-1H-PYRAZOLE-3-CARBOXYLATE
CAS No: 85136-27-2 Catalog No: AG004R8M MDL No:
Product Description
Catalog Number:
AG004R8M
Chemical Name:
TRISODIUM 4-[[4-[[6-(3-TERT-BUTYLPHENOXY)- 4-CHLORO-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULPHONATOPHENYL]AZO]-4,5-DIHYDRO-5-OXO-1-(4-SULPHONATOPHENYL)-1H-PYRAZOLE-3-CARBOXYLATE
CAS Number:
85136-27-2
Molecular Formula:
C29H22ClN8Na3O10S2
Molecular Weight:
811.0849
IUPAC Name:
trisodium;4-[[4-[[4-(3-tert-butylphenoxy)-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate
InChI:
InChI=1S/C29H25ClN8O10S2.3Na/c1-29(2,3)15-5-4-6-18(13-15)48-28-33-26(30)32-27(34-28)31-16-7-12-20(21(14-16)50(45,46)47)35-36-22-23(25(40)41)37-38(24(22)39)17-8-10-19(11-9-17)49(42,43)44;;;/h4-14,22H,1-3H3,(H,40,41)(H,42,43,44)(H,45,46,47)(H,31,32,33,34);;;/q;3*+1/p-3
InChI Key:
OJWJUULVVCBILW-UHFFFAOYSA-K
SMILES:
Clc1nc(Nc2ccc(c(c2)S(=O)(=O)[O-])N=NC2C(=O)N(N=C2C(=O)[O-])c2ccc(cc2)S(=O)(=O)[O-])nc(n1)Oc1cccc(c1)C(C)(C)C.[Na+].[Na+].[Na+]
EC Number:
285-751-4
Properties
Complexity:
1490
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
810.028g/mol
Formal Charge:
0
Heavy Atom Count:
53
Hydrogen Bond Acceptor Count:
17
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
811.08g/mol
Monoisotopic Mass:
810.028g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
289A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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