trisodium;cobalt(3+);4-[3-methyl-4-[[4-[3-methyl-4-[[2-oxido-4-(oxidosulfonimidoyl)phenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]diazenyl]-5-oxidopyrazol-1-yl]benzenesulfonate;3-methyl-4-[[4-[3-methyl-4-[(2-oxido-4-sulfamoylphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazol-5-olate

C52H40CoN18Na3O16S4 — CID 170840616

IUPACtrisodium;cobalt(3+);4-[3-methyl-4-[[4-[3-methyl-4-[[2-oxido-4-(oxidosulfonimidoyl)phenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]diazenyl]-5-oxidopyrazol-1-yl]benzenesulfonate;3-methyl-4-[[4-[3-methyl-4-[(2-oxido-4-sulfamoylphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazol-5-olate
SMILESCC1=NN(c2ccc(N=Nc3c(C)nn(-c4ccc(S(=O)(=O)O)cc4)c3[O-])cc2)C(=O)C1/N=N/c1ccc(S(N)(=O)=O)cc1[O-].[Co+3].[H]N=S(=O)([O-])c1ccc(/N=N/C2C(=O)N(c3ccc(/N=N/c4c(C)nn(-c5ccc(S(=O)(=O)[O-])cc5)c4[O-])cc3)N=C2C)c([O-])c1.[Na+].[Na+].[Na+]
InChIInChI=1S/2C26H23N9O8S2.Co.3Na/c2*1-14-23(25(37)35(32-14)18-7-9-19(10-8-18)45(41,42)43)30-28-16-3-5-17(6-4-16)34-26(38)24(15(2)33-34)31-29-21-12-11-20(13-22(21)36)44(27,39)40;;;;/h2*3-13,24,36-37H,1-2H3,(H2,27,39,40)(H,41,42,43);;;;/q;;+3;3*+1/p-6/b30-28?,31-29+;30-28+,31-29+;;;;
InChIKeyRXZUQOYDFBJXCF-OYBRTHQDSA-H
MW1429.17 g/mol
LogP-3.42
Rot. Bonds16

About trisodium;cobalt(3+);4-[3-methyl-4-[[4-[3-methyl-4-[[2-oxido-4-(oxidosulfonimidoyl)phenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]diazenyl]-5-oxidopyrazol-1-yl]benzenesulfonate;3-methyl-4-[[4-[3-methyl-4-[(2-oxido-4-sulfamoylphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazol-5-olate

trisodium;cobalt(3+);4-[3-methyl-4-[[4-[3-methyl-4-[[2-oxido-4-(oxidosulfonimidoyl)phenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]diazenyl]-5-oxidopyrazol-1-yl]benzenesulfonate;3-methyl-4-[[4-[3-methyl-4-[(2-oxido-4-sulfamoylphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazol-5-olate (PubChem CID 170840616) has the molecular formula C52H40CoN18Na3O16S4 and a molecular weight of 1429.17 g/mol. Its IUPAC name is trisodium;cobalt(3+);4-[3-methyl-4-[[4-[3-methyl-4-[[2-oxido-4-(oxidosulfonimidoyl)phenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]diazenyl]-5-oxidopyrazol-1-yl]benzenesulfonate;3-methyl-4-[[4-[3-methyl-4-[(2-oxido-4-sulfamoylphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazol-5-olate.

Molecular Properties

Compound Nametrisodium;cobalt(3+);4-[3-methyl-4-[[4-[3-methyl-4-[[2-oxido-4-(oxidosulfonimidoyl)phenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]diazenyl]-5-oxidopyrazol-1-yl]benzenesulfonate;3-methyl-4-[[4-[3-methyl-4-[(2-oxido-4-sulfamoylphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazol-5-olate
PubChem CID170840616
Molecular FormulaC52H40CoN18Na3O16S4
Molecular Weight1429.17 g/mol
Exact Mass1428.08
IUPAC Nametrisodium;cobalt(3+);4-[3-methyl-4-[[4-[3-methyl-4-[[2-oxido-4-(oxidosulfonimidoyl)phenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]diazenyl]-5-oxidopyrazol-1-yl]benzenesulfonate;3-methyl-4-[[4-[3-methyl-4-[(2-oxido-4-sulfamoylphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazol-5-olate
SMILESCC1=NN(c2ccc(N=Nc3c(C)nn(-c4ccc(S(=O)(=O)O)cc4)c3[O-])cc2)C(=O)C1/N=N/c1ccc(S(N)(=O)=O)cc1[O-].[Co+3].[H]N=S(=O)([O-])c1ccc(/N=N/C2C(=O)N(c3ccc(/N=N/c4c(C)nn(-c5ccc(S(=O)(=O)[O-])cc5)c4[O-])cc3)N=C2C)c([O-])c1.[Na+].[Na+].[Na+]
InChIInChI=1S/2C26H23N9O8S2.Co.3Na/c2*1-14-23(25(37)35(32-14)18-7-9-19(10-8-18)45(41,42)43)30-28-16-3-5-17(6-4-16)34-26(38)24(15(2)33-34)31-29-21-12-11-20(13-22(21)36)44(27,39)40;;;;/h2*3-13,24,36-37H,1-2H3,(H2,27,39,40)(H,41,42,43);;;;/q;;+3;3*+1/p-6/b30-28?,31-29+;30-28+,31-29+;;;;
InChIKeyRXZUQOYDFBJXCF-OYBRTHQDSA-H
XLogP-3.42
TPSA527.81 Ų
H-Bond Donors3
H-Bond Acceptors30
Rotatable Bonds16
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001429.17
LogP ≤ 5-3.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[5-methyl-4-[[(4S)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-2-sulfophenyl]-5-[[(4R)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 124635902
sodium 3-methyl-4-[[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazol-5-olate
CID 102450710
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CID 170840015
barium(2+);4-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonate
CID 21124835
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4-[(4S)-4-[(3-chloro-2-hydroxy-5-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
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4-[4-[[4-[[4-hydroxy-3-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]phenyl]sulfonylamino]phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 165339966
sodium 2-[[2-hydroxy-7-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]naphthalen-1-yl]diazenyl]-4-sulfophenolate
CID 136917485
4-[(4S)-4-[[2,5-dimethoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 98048628
Acid Yellow 23 Aluminium lake
CID 56843209
trisodium;iron(3+);4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxidopyrazol-1-yl]benzenesulfonate;2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-4-nitrophenolate
CID 170840456
potassium;sodium;4-[4-[[2-methoxy-5-methyl-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate
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Frequently Asked Questions

What is the IUPAC name of trisodium;cobalt(3+);4-[3-methyl-4-[[4-[3-methyl-4-[[2-oxido-4-(oxidosulfonimidoyl)phenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]diazenyl]-5-oxidopyrazol-1-yl]benzenesulfonate;3-methyl-4-[[4-[3-methyl-4-[(2-oxido-4-sulfamoylphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazol-5-olate?
The IUPAC name of trisodium;cobalt(3+);4-[3-methyl-4-[[4-[3-methyl-4-[[2-oxido-4-(oxidosulfonimidoyl)phenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]diazenyl]-5-oxidopyrazol-1-yl]benzenesulfonate;3-methyl-4-[[4-[3-methyl-4-[(2-oxido-4-sulfamoylphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazol-5-olate (CID 170840616) is trisodium;cobalt(3+);4-[3-methyl-4-[[4-[3-methyl-4-[[2-oxido-4-(oxidosulfonimidoyl)phenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]diazenyl]-5-oxidopyrazol-1-yl]benzenesulfonate;3-methyl-4-[[4-[3-methyl-4-[(2-oxido-4-sulfamoylphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazol-5-olate.
What is the SMILES notation for trisodium;cobalt(3+);4-[3-methyl-4-[[4-[3-methyl-4-[[2-oxido-4-(oxidosulfonimidoyl)phenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]diazenyl]-5-oxidopyrazol-1-yl]benzenesulfonate;3-methyl-4-[[4-[3-methyl-4-[(2-oxido-4-sulfamoylphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazol-5-olate?
The canonical SMILES for trisodium;cobalt(3+);4-[3-methyl-4-[[4-[3-methyl-4-[[2-oxido-4-(oxidosulfonimidoyl)phenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]diazenyl]-5-oxidopyrazol-1-yl]benzenesulfonate;3-methyl-4-[[4-[3-methyl-4-[(2-oxido-4-sulfamoylphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazol-5-olate is CC1=NN(c2ccc(N=Nc3c(C)nn(-c4ccc(S(=O)(=O)O)cc4)c3[O-])cc2)C(=O)C1/N=N/c1ccc(S(N)(=O)=O)cc1[O-].[Co+3].[H]N=S(=O)([O-])c1ccc(/N=N/C2C(=O)N(c3ccc(/N=N/c4c(C)nn(-c5ccc(S(=O)(=O)[O-])cc5)c4[O-])cc3)N=C2C)c([O-])c1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;cobalt(3+);4-[3-methyl-4-[[4-[3-methyl-4-[[2-oxido-4-(oxidosulfonimidoyl)phenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]diazenyl]-5-oxidopyrazol-1-yl]benzenesulfonate;3-methyl-4-[[4-[3-methyl-4-[(2-oxido-4-sulfamoylphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazol-5-olate?
The InChIKey is RXZUQOYDFBJXCF-OYBRTHQDSA-H. The full InChI is InChI=1S/2C26H23N9O8S2.Co.3Na/c2*1-14-23(25(37)35(32-14)18-7-9-19(10-8-18)45(41,42)43)30-28-16-3-5-17(6-4-16)34-26(38)24(15(2)33-34)31-29-21-12-11-20(13-22(21)36)44(27,39)40;;;;/h2*3-13,24,36-37H,1-2H3,(H2,27,39,40)(H,41,42,43);;;;/q;;+3;3*+1/p-6/b30-28?,31-29+;30-28+,31-29+;;;;.
What are the key properties of trisodium;cobalt(3+);4-[3-methyl-4-[[4-[3-methyl-4-[[2-oxido-4-(oxidosulfonimidoyl)phenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]diazenyl]-5-oxidopyrazol-1-yl]benzenesulfonate;3-methyl-4-[[4-[3-methyl-4-[(2-oxido-4-sulfamoylphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazol-5-olate?
trisodium;cobalt(3+);4-[3-methyl-4-[[4-[3-methyl-4-[[2-oxido-4-(oxidosulfonimidoyl)phenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]diazenyl]-5-oxidopyrazol-1-yl]benzenesulfonate;3-methyl-4-[[4-[3-methyl-4-[(2-oxido-4-sulfamoylphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazol-5-olate has a molecular weight of 1429.17 g/mol, XLogP of -3.42, 16 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;cobalt(3+);4-[3-methyl-4-[[4-[3-methyl-4-[[2-oxido-4-(oxidosulfonimidoyl)phenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]diazenyl]-5-oxidopyrazol-1-yl]benzenesulfonate;3-methyl-4-[[4-[3-methyl-4-[(2-oxido-4-sulfamoylphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazol-5-olate is sourced from PubChem (CID 170840616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).