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71033-20-0 | 1,4-Benzenedisulfonicacid,2-[2-[4-[2-[4-[[4-chloro-6-(2-ethoxyethoxy)-1,3,5-triazin-2-yl]amino]-5-sulfo-1-naphthalenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-,sodium salt (1:3)
CAS No: 71033-20-0 Catalog No: AG005EVY MDL No:
Product Description
Catalog Number:
AG005EVY
Chemical Name:
1,4-Benzenedisulfonicacid,2-[2-[4-[2-[4-[[4-chloro-6-(2-ethoxyethoxy)-1,3,5-triazin-2-yl]amino]-5-sulfo-1-naphthalenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-,sodium salt (1:3)
CAS Number:
71033-20-0
Molecular Formula:
C31H26ClN8Na3O11S3
Molecular Weight:
887.2025
IUPAC Name:
trisodium;2-[[4-[[4-[[4-chloro-6-(2-ethoxyethoxy)-1,3,5-triazin-2-yl]amino]-5-sulfonatonaphthalen-1-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzene-1,4-disulfonate
InChI:
InChI=1S/C31H29ClN8O11S3.3Na/c1-4-50-12-13-51-31-35-29(32)34-30(36-31)33-22-10-9-21(20-6-5-7-27(28(20)22)54(47,48)49)37-38-23-14-18(3)24(15-17(23)2)39-40-25-16-19(52(41,42)43)8-11-26(25)53(44,45)46;;;/h5-11,14-16H,4,12-13H2,1-3H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,33,34,35,36);;;/q;3*+1/p-3
InChI Key:
DOUWVCGSSDIRFI-UHFFFAOYSA-K
SMILES:
CCOCCOc1nc(nc(n1)Cl)Nc1ccc(c2c1c(ccc2)S(=O)(=O)[O-])N=Nc1cc(C)c(cc1C)N=Nc1cc(ccc1S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
EC Number:
275-150-5
Properties
Complexity:
1590
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
886.026g/mol
Formal Charge:
0
Heavy Atom Count:
57
Hydrogen Bond Acceptor Count:
19
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
887.193g/mol
Monoisotopic Mass:
886.026g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
315A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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