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Home > Nitro Compounds > 85959-21-3
85959-21-3 | 2,7-Naphthalenedisulfonicacid,5-[2-[2,4-dihydroxy-3-[2-(4-nitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[2-(2-hydroxy-5-nitrophenyl)diazenyl]-,sodium salt (1:2)
CAS No: 85959-21-3 Catalog No: AG004W2L MDL No:
Product Description
Catalog Number:
AG004W2L
Chemical Name:
2,7-Naphthalenedisulfonicacid,5-[2-[2,4-dihydroxy-3-[2-(4-nitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[2-(2-hydroxy-5-nitrophenyl)diazenyl]-,sodium salt (1:2)
CAS Number:
85959-21-3
Molecular Formula:
C28H16N8Na2O14S2
Molecular Weight:
798.5814
IUPAC Name:
disodium;5-[[2,4-dihydroxy-3-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate
InChI:
InChI=1S/C28H18N8O14S2.2Na/c37-21-7-5-16(36(43)44)11-19(21)31-34-26-23(52(48,49)50)10-13-9-17(51(45,46)47)12-20(24(13)28(26)40)32-30-18-6-8-22(38)25(27(18)39)33-29-14-1-3-15(4-2-14)35(41)42;;/h1-12,37-40H,(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2
InChI Key:
NOGIWMLTVGJABF-UHFFFAOYSA-L
SMILES:
Oc1ccc(c(c1N=Nc1ccc(cc1)[N+](=O)[O-])O)N=Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])N=Nc1cc(ccc1O)[N+](=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
EC Number:
289-012-7
Properties
Complexity:
1560
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
798.002g/mol
Formal Charge:
0
Heavy Atom Count:
54
Hydrogen Bond Acceptor Count:
20
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
798.578g/mol
Monoisotopic Mass:
798.002g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
378A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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