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85631-75-0 | 1,4-Benzenedisulfonicacid,2-[2-[4-[2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-7-sulfo-1-naphthalenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-,sodium salt (1:3)
CAS No: 85631-75-0 Catalog No: AG0050YW MDL No:
Product Description
Catalog Number:
AG0050YW
Chemical Name:
1,4-Benzenedisulfonicacid,2-[2-[4-[2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-7-sulfo-1-naphthalenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-,sodium salt (1:3)
CAS Number:
85631-75-0
Molecular Formula:
C27H17Cl2N8Na3O9S3
Molecular Weight:
833.5424
IUPAC Name:
trisodium;2-[[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-7-sulfonatonaphthalen-1-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzene-1,4-disulfonate
InChI:
InChI=1S/C27H20Cl2N8O9S3.3Na/c1-13-10-22(36-37-23-12-16(48(41,42)43)4-8-24(23)49(44,45)46)14(2)9-21(13)35-34-20-7-6-19(30-27-32-25(28)31-26(29)33-27)17-5-3-15(11-18(17)20)47(38,39)40;;;/h3-12H,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:
FUGDXAAYCZQYSW-UHFFFAOYSA-K
SMILES:
Clc1nc(nc(n1)Cl)Nc1ccc(c2c1ccc(c2)S(=O)(=O)[O-])N=Nc1cc(C)c(cc1C)N=Nc1cc(ccc1S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
EC Number:
288-023-4
Properties
Complexity:
1490
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
831.935g/mol
Formal Charge:
0
Heavy Atom Count:
52
Hydrogen Bond Acceptor Count:
17
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
833.529g/mol
Monoisotopic Mass:
831.935g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
297A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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