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73816-74-7 | 2,7-Naphthalenedisulfonicacid,5-[[4-chloro-6-(ethylphenylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[2-(4-methyl-2-sulfophenyl)diazenyl]-,sodium salt (1:3)
CAS No: 73816-74-7 Catalog No: AG005KBU MDL No:
Product Description
Catalog Number:
AG005KBU
Chemical Name:
2,7-Naphthalenedisulfonicacid,5-[[4-chloro-6-(ethylphenylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[2-(4-methyl-2-sulfophenyl)diazenyl]-,sodium salt (1:3)
CAS Number:
73816-74-7
Molecular Formula:
C28H21ClN7Na3O10S3
Molecular Weight:
816.1246
IUPAC Name:
trisodium;5-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methyl-2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate
InChI:
InChI=1S/C28H24ClN7O10S3.3Na/c1-3-36(17-7-5-4-6-8-17)28-32-26(29)31-27(33-28)30-20-14-18(47(38,39)40)12-16-13-22(49(44,45)46)24(25(37)23(16)20)35-34-19-10-9-15(2)11-21(19)48(41,42)43;;;/h4-14,37H,3H2,1-2H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,30,31,32,33);;;/q;3*+1/p-3
InChI Key:
KAAYWWJCOOCCSJ-UHFFFAOYSA-K
SMILES:
CCN(c1nc(nc(n1)Cl)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])N=Nc1ccc(cc1S(=O)(=O)[O-])C)S(=O)(=O)[O-])c1ccccc1.[Na+].[Na+].[Na+]
EC Number:
277-616-3
Properties
Complexity:
1450
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
814.989g/mol
Formal Charge:
0
Heavy Atom Count:
52
Hydrogen Bond Acceptor Count:
17
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
816.114g/mol
Monoisotopic Mass:
814.989g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
296A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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