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13164-93-7 | Benzoic acid, 5-[2-[4'-[2-[4,5-dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl][1,1'-biphenyl]-4-yl]diazenyl]-2-hydroxy-, sodium salt (1:2)
CAS No: 13164-93-7 Catalog No: AG000ZJP MDL No:
Product Description
Catalog Number:
AG000ZJP
Chemical Name:
Benzoic acid, 5-[2-[4'-[2-[4,5-dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl][1,1'-biphenyl]-4-yl]diazenyl]-2-hydroxy-, sodium salt (1:2)
CAS Number:
13164-93-7
Molecular Formula:
C29H21N6Na2O7S+
Molecular Weight:
643.5576
IUPAC Name:
disodium;4-[4-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]phenyl]phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate
InChI:
InChI=1S/C29H22N6O7S.2Na/c1-17-27(28(37)35(34-17)23-11-13-24(14-12-23)43(40,41)42)33-31-21-8-4-19(5-9-21)18-2-6-20(7-3-18)30-32-22-10-15-26(36)25(16-22)29(38)39;;/h2-16,27,36H,1H3,(H,38,39)(H,40,41,42);;/q;2*+1/p-2
InChI Key:
KMXAIEOTYSTQLN-UHFFFAOYSA-L
SMILES:
CC1=NN(C(=O)C1N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)[O-])O)c1ccc(cc1)S(=O)(=O)O.[Na+].[Na+]
EC Number:
236-106-0
Properties
Complexity:
1180
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
642.091g/mol
Formal Charge:
0
Heavy Atom Count:
45
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
642.554g/mol
Monoisotopic Mass:
642.091g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
208A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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