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83027-52-5 | DISODIUM 6-[[2-(2-CYCLOHEXYLPHENOXY)PHENYL]AZO]-4-[[(2,4-DICHLOROPHENOXY)ACETYL]AMINO]-5-HYDROXYNAPHTHALENE-1,7-DISULFONATE
CAS No: 83027-52-5 Catalog No: AG0053L3 MDL No:
Product Description
Catalog Number:
AG0053L3
Chemical Name:
DISODIUM 6-[[2-(2-CYCLOHEXYLPHENOXY)PHENYL]AZO]-4-[[(2,4-DICHLOROPHENOXY)ACETYL]AMINO]-5-HYDROXYNAPHTHALENE-1,7-DISULFONATE
CAS Number:
83027-52-5
Molecular Formula:
C36H29Cl2N3Na2O10S2
Molecular Weight:
844.6451
IUPAC Name:
disodium;6-[[2-(2-cyclohexylphenoxy)phenyl]diazenyl]-4-[[2-(2,4-dichlorophenoxy)acetyl]amino]-5-hydroxynaphthalene-1,7-disulfonate
InChI:
InChI=1S/C36H31Cl2N3O10S2.2Na/c37-22-14-16-29(25(38)18-22)50-20-33(42)39-27-15-17-31(52(44,45)46)24-19-32(53(47,48)49)35(36(43)34(24)27)41-40-26-11-5-7-13-30(26)51-28-12-6-4-10-23(28)21-8-2-1-3-9-21;;/h4-7,10-19,21,43H,1-3,8-9,20H2,(H,39,42)(H,44,45,46)(H,47,48,49);;/q;2*+1/p-2
InChI Key:
FJPSYWZMPAMVJO-UHFFFAOYSA-L
SMILES:
O=C(Nc1ccc(c2c1c(O)c(N=Nc1ccccc1Oc1ccccc1C1CCCCC1)c(c2)S(=O)(=O)[O-])S(=O)(=O)[O-])COc1ccc(cc1Cl)Cl.[Na+].[Na+]
EC Number:
280-156-6
Properties
Complexity:
1450
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
843.047g/mol
Formal Charge:
0
Heavy Atom Count:
55
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
844.639g/mol
Monoisotopic Mass:
843.047g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
224A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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