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89504-75-6 | [1,1'-Biphenyl]-2,2'-disulfonicacid,4,4'-bis[2-[4,5-dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-5,5'-dimethyl-,sodium salt (1:4)
CAS No: 89504-75-6 Catalog No: AG0041U0 MDL No:
Product Description
Catalog Number:
AG0041U0
Chemical Name:
[1,1'-Biphenyl]-2,2'-disulfonicacid,4,4'-bis[2-[4,5-dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-5,5'-dimethyl-,sodium salt (1:4)
CAS Number:
89504-75-6
Molecular Formula:
C34H26N8Na4O14S4
Molecular Weight:
990.8345
IUPAC Name:
tetrasodium;4-methyl-2-[5-methyl-4-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]-2-sulfonatophenyl]-5-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate
InChI:
InChI=1S/C34H30N8O14S4.4Na/c1-17-13-25(29(59(51,52)53)15-27(17)35-37-31-19(3)39-41(33(31)43)21-5-9-23(10-6-21)57(45,46)47)26-14-18(2)28(16-30(26)60(54,55)56)36-38-32-20(4)40-42(34(32)44)22-7-11-24(12-8-22)58(48,49)50;;;;/h5-16,31-32H,1-4H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;/q;4*+1/p-4
InChI Key:
SJKCTFXYPDUNNP-UHFFFAOYSA-J
SMILES:
CC1=NN(C(=O)C1N=Nc1cc(c(cc1C)c1cc(C)c(cc1S(=O)(=O)[O-])N=NC1C(=NN(C1=O)c1ccc(cc1)S(=O)(=O)[O-])C)S(=O)(=O)[O-])c1ccc(cc1)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
EC Number:
289-506-2
Properties
Complexity:
2020
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
5
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
990.004g/mol
Formal Charge:
0
Heavy Atom Count:
64
Hydrogen Bond Acceptor Count:
20
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
990.823g/mol
Monoisotopic Mass:
990.004g/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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