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69929-13-1 | 1,5-Naphthalenedisulfonicacid,3-[4-[2-[5-[[4-fluoro-6-[(2-methylphenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-,sodium salt (1:3)
CAS No: 69929-13-1 Catalog No: AG005H1N MDL No:
Product Description
Catalog Number:
AG005H1N
Chemical Name:
1,5-Naphthalenedisulfonicacid,3-[4-[2-[5-[[4-fluoro-6-[(2-methylphenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-,sodium salt (1:3)
CAS Number:
69929-13-1
Molecular Formula:
C30H21FN9Na3O10S3
Molecular Weight:
851.7048
IUPAC Name:
trisodium;3-[4-[[5-[[4-fluoro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]naphthalene-1,5-disulfonate
InChI:
InChI=1S/C30H24FN9O10S3.3Na/c1-15-6-3-4-8-21(15)33-30-35-28(31)34-29(36-30)32-17-10-11-24(52(45,46)47)22(12-17)37-38-26-16(2)39-40(27(26)41)18-13-20-19(25(14-18)53(48,49)50)7-5-9-23(20)51(42,43)44;;;/h3-14,26H,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H2,32,33,34,35,36);;;/q;3*+1/p-3
InChI Key:
ZRTOSNXWFXLLCA-UHFFFAOYSA-K
SMILES:
[O-]S(=O)(=O)c1ccc(cc1/N=N/C1C(=NN(C1=O)c1cc2c(c(c1)S(=O)(=O)[O-])cccc2S(=O)(=O)[O-])C)Nc1nc(F)nc(n1)Nc1ccccc1C.[Na+].[Na+].[Na+]
EC Number:
274-220-2
Properties
Complexity:
1700
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
851.025g/mol
Formal Charge:
0
Heavy Atom Count:
56
Hydrogen Bond Acceptor Count:
19
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
851.699g/mol
Monoisotopic Mass:
851.025g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
317A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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