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72152-58-0 | 2,7-Naphthalenedisulfonicacid,5-[2-(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)diazenyl]-4-hydroxy-3-[2-(2-hydroxy-3-nitro-5-sulfophenyl)diazenyl]-,sodium salt (1:3)
CAS No: 72152-58-0 Catalog No: AG005JSX MDL No:
Product Description
Catalog Number:
AG005JSX
Chemical Name:
2,7-Naphthalenedisulfonicacid,5-[2-(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)diazenyl]-4-hydroxy-3-[2-(2-hydroxy-3-nitro-5-sulfophenyl)diazenyl]-,sodium salt (1:3)
CAS Number:
72152-58-0
Molecular Formula:
C26H16N7Na3O14S3
Molecular Weight:
815.6081
IUPAC Name:
trisodium;4-hydroxy-3-[(2-hydroxy-3-nitro-5-sulfonatophenyl)diazenyl]-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]naphthalene-2,7-disulfonate
InChI:
InChI=1S/C26H19N7O14S3.3Na/c1-12-22(26(36)32(31-12)14-5-3-2-4-6-14)29-27-17-9-15(48(39,40)41)7-13-8-20(50(45,46)47)23(25(35)21(13)17)30-28-18-10-16(49(42,43)44)11-19(24(18)34)33(37)38;;;/h2-11,22,34-35H,1H3,(H,39,40,41)(H,42,43,44)(H,45,46,47);;;/q;3*+1/p-3
InChI Key:
YGJDZUMJNJRZBB-UHFFFAOYSA-K
SMILES:
CC1=NN(C(=O)C1N=Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])N=Nc1cc(cc(c1O)[N+](=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])c1ccccc1.[Na+].[Na+].[Na+]
EC Number:
276-411-6
Properties
Complexity:
1690
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
814.961g/mol
Formal Charge:
0
Heavy Atom Count:
53
Hydrogen Bond Acceptor Count:
19
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
815.598g/mol
Monoisotopic Mass:
814.961g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
365A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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