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70247-72-2 | COPPER TRISODIUM 4-OXIDO-5-[1-OXIDO-3-SULFONATO-6-[[4-[(2,5,6-TRICHLOROPYRIMIDIN-4-YL)AMINO]PHENYL]AMINO]NAPHTHALEN-2-YL]DIAZENYL-BENZENE-1,3-DISULFONATE
CAS No: 70247-72-2 Catalog No: AG005KFZ MDL No:
Product Description
Catalog Number:
AG005KFZ
Chemical Name:
COPPER TRISODIUM 4-OXIDO-5-[1-OXIDO-3-SULFONATO-6-[[4-[(2,5,6-TRICHLOROPYRIMIDIN-4-YL)AMINO]PHENYL]AMINO]NAPHTHALEN-2-YL]DIAZENYL-BENZENE-1,3-DISULFONATE
CAS Number:
70247-72-2
Molecular Formula:
C26H12Cl3CuN6Na3O11S3
Molecular Weight:
919.4764
IUPAC Name:
copper;trisodium;4-oxido-5-[[1-oxido-3-sulfonato-6-[4-[(2,5,6-trichloropyrimidin-4-yl)amino]anilino]naphthalen-2-yl]diazenyl]benzene-1,3-disulfonate
InChI:
InChI=1S/C26H17Cl3N6O11S3.Cu.3Na/c27-20-24(28)32-26(29)33-25(20)31-13-3-1-12(2-4-13)30-14-5-6-16-11(7-14)8-18(48(41,42)43)21(22(16)36)35-34-17-9-15(47(38,39)40)10-19(23(17)37)49(44,45)46;;;;/h1-10,30,36-37H,(H,31,32,33)(H,38,39,40)(H,41,42,43)(H,44,45,46);;;;/q;+2;3*+1/p-5
InChI Key:
ZPCVESWWISKPDY-UHFFFAOYSA-I
SMILES:
Clc1nc(Nc2ccc(cc2)Nc2ccc3c(c2)cc(c(c3[O-])N=Nc2cc(cc(c2[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])c(c(n1)Cl)Cl.[Na+].[Na+].[Na+].[Cu+2]
EC Number:
274-502-5
Properties
Complexity:
1470
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
5
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
916.778g/mol
Formal Charge:
0
Heavy Atom Count:
53
Hydrogen Bond Acceptor Count:
17
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
919.458g/mol
Monoisotopic Mass:
916.778g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
317A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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