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72927-70-9 | Tetrasodium 4,4-bis((4,5-dihydro-3-methyl-5-oxo-1-(4-sulphonatophenyl)-1H-pyrazol-4-yl)azo)(1,1-biphenyl)-2,2-disulphonate
CAS No: 72927-70-9 Catalog No: AG005DZD MDL No:
Product Description
Catalog Number:
AG005DZD
Chemical Name:
Tetrasodium 4,4-bis((4,5-dihydro-3-methyl-5-oxo-1-(4-sulphonatophenyl)-1H-pyrazol-4-yl)azo)(1,1-biphenyl)-2,2-disulphonate
CAS Number:
72927-70-9
Molecular Formula:
C32H22N8Na4O14S4
Molecular Weight:
962.7814
IUPAC Name:
tetrasodium;5-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]-2-[4-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]-2-sulfonatophenyl]benzenesulfonate
InChI:
InChI=1S/C32H26N8O14S4.4Na/c1-17-29(31(41)39(37-17)21-5-9-23(10-6-21)55(43,44)45)35-33-19-3-13-25(27(15-19)57(49,50)51)26-14-4-20(16-28(26)58(52,53)54)34-36-30-18(2)38-40(32(30)42)22-7-11-24(12-8-22)56(46,47)48;;;;/h3-16,29-30H,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4
InChI Key:
IXEVSZSFDXDRLB-UHFFFAOYSA-J
SMILES:
CC1=NN(C(=O)C1/N=N/c1ccc(c(c1)S(=O)(=O)[O-])c1ccc(cc1S(=O)(=O)[O-])/N=N/C1C(=NN(C1=O)c1ccc(cc1)S(=O)(=O)[O-])C)c1ccc(cc1)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
EC Number:
277-018-2
Properties
Complexity:
1960
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
5
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
961.973g/mol
Formal Charge:
0
Heavy Atom Count:
62
Hydrogen Bond Acceptor Count:
20
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
962.769g/mol
Monoisotopic Mass:
961.973g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
377A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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