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131013-81-5 | Methanaminium, N,N,N-trimethyl-, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-4-[2-(4-sulfophenyl)diazenyl]-1H-pyrazole-3-carboxylate (3:1)
CAS No: 131013-81-5 Catalog No: AG000VCK MDL No:
Product Description
Catalog Number:
AG000VCK
Chemical Name:
Methanaminium, N,N,N-trimethyl-, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-4-[2-(4-sulfophenyl)diazenyl]-1H-pyrazole-3-carboxylate (3:1)
CAS Number:
131013-81-5
Molecular Formula:
C28H47N7O9S2++
Molecular Weight:
689.8443
IUPAC Name:
5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid;tetramethylazanium
InChI:
InChI=1S/C16H12N4O9S2.C4H12N/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;1-5(2,3)4/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29);1-4H3/q;+1
InChI Key:
YWSUPIQSZNQQDL-UHFFFAOYSA-N
SMILES:
C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.[O-]C(=O)C1=NN(C(=O)C1N=Nc1ccc(cc1)S(=O)(=O)O)c1ccc(cc1)S(=O)(=O)O
EC Number:
406-073-9
Properties
Complexity:
1000
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
542.102g/mol
Formal Charge:
1
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
542.558g/mol
Monoisotopic Mass:
542.102g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
220A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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