sodium;cobalt(3+);bis(3-methyl-4-[[2-oxido-5-(3-propan-2-yloxypropylsulfamoyl)phenyl]diazenyl]-1-phenylpyrazol-5-olate)

C44H50CoN10NaO10S2 — CID 154734710

IUPACsodium;cobalt(3+);bis(3-methyl-4-[[2-oxido-5-(3-propan-2-yloxypropylsulfamoyl)phenyl]diazenyl]-1-phenylpyrazol-5-olate)
SMILESCc1nn(-c2ccccc2)c([O-])c1/N=N/c1cc(S(=O)(=O)NCCCOC(C)C)ccc1[O-].Cc1nn(-c2ccccc2)c([O-])c1/N=N/c1cc(S(=O)(=O)NCCCOC(C)C)ccc1[O-].[Co+3].[Na+]
InChIInChI=1S/2C22H27N5O5S.Co.Na/c2*1-15(2)32-13-7-12-23-33(30,31)18-10-11-20(28)19(14-18)24-25-21-16(3)26-27(22(21)29)17-8-5-4-6-9-17;;/h2*4-6,8-11,14-15,23,28-29H,7,12-13H2,1-3H3;;/q;;+3;+1/p-4/b2*25-24+;;
InChIKeyCXHTZFUNBGNEAD-UDUKZKFFSA-J
MW1025.00 g/mol
LogP2.67
Rot. Bonds20

About sodium;cobalt(3+);bis(3-methyl-4-[[2-oxido-5-(3-propan-2-yloxypropylsulfamoyl)phenyl]diazenyl]-1-phenylpyrazol-5-olate)

sodium;cobalt(3+);bis(3-methyl-4-[[2-oxido-5-(3-propan-2-yloxypropylsulfamoyl)phenyl]diazenyl]-1-phenylpyrazol-5-olate) (PubChem CID 154734710) has the molecular formula C44H50CoN10NaO10S2 and a molecular weight of 1025.00 g/mol. Its IUPAC name is sodium;cobalt(3+);bis(3-methyl-4-[[2-oxido-5-(3-propan-2-yloxypropylsulfamoyl)phenyl]diazenyl]-1-phenylpyrazol-5-olate).

Molecular Properties

Compound Namesodium;cobalt(3+);bis(3-methyl-4-[[2-oxido-5-(3-propan-2-yloxypropylsulfamoyl)phenyl]diazenyl]-1-phenylpyrazol-5-olate)
PubChem CID154734710
Molecular FormulaC44H50CoN10NaO10S2
Molecular Weight1025.00 g/mol
Exact Mass1024.24
IUPAC Namesodium;cobalt(3+);bis(3-methyl-4-[[2-oxido-5-(3-propan-2-yloxypropylsulfamoyl)phenyl]diazenyl]-1-phenylpyrazol-5-olate)
SMILESCc1nn(-c2ccccc2)c([O-])c1/N=N/c1cc(S(=O)(=O)NCCCOC(C)C)ccc1[O-].Cc1nn(-c2ccccc2)c([O-])c1/N=N/c1cc(S(=O)(=O)NCCCOC(C)C)ccc1[O-].[Co+3].[Na+]
InChIInChI=1S/2C22H27N5O5S.Co.Na/c2*1-15(2)32-13-7-12-23-33(30,31)18-10-11-20(28)19(14-18)24-25-21-16(3)26-27(22(21)29)17-8-5-4-6-9-17;;/h2*4-6,8-11,14-15,23,28-29H,7,12-13H2,1-3H3;;/q;;+3;+1/p-4/b2*25-24+;;
InChIKeyCXHTZFUNBGNEAD-UDUKZKFFSA-J
XLogP2.67
TPSA288.12 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.00
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-1-phenyl-N-(3-propan-2-yloxypropyl)pyrazole-4-sulfonamide
CID 19684333
4-hydroxy-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-(3-propan-2-yloxypropyl)benzenesulfonamide
CID 135850889
sodium;chromium(3+);bis(1-[[5-(3-methoxypropylsulfamoyl)-2-oxidophenyl]diazenyl]naphthalen-2-olate)
CID 154734699
chromium(3+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-sulfophenolate;3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate
CID 170854049
2-(benzylamino)-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
CID 99986088
disodium;5-chloro-3-[[3-methyl-5-oxido-1-(3-sulfonatophenyl)pyrazol-4-yl]diazenyl]-2-oxidobenzenesulfonate;chromium;hydroxide
CID 22913
chromium(3+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-sulfophenolate;3-methyl-4-[(4-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate
CID 170854051
cobalt(3+);1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate
CID 170839867
chromium(3+);hydron;3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate;2-[(3-methyl-5-oxido-1-phenylpyrazol-4-yl)diazenyl]benzoate
CID 154734666
4-methyl-3-nitro-N-[3-(1-phenylethoxy)propyl]benzenesulfonamide
CID 55488148
3-(2-propan-2-yloxyethylsulfamoyl)benzenesulfonyl chloride
CID 104761565
1,3,5-trimethyl-N-(3-propan-2-yloxypropyl)pyrazole-4-sulfonamide
CID 19684327

Frequently Asked Questions

What is the IUPAC name of sodium;cobalt(3+);bis(3-methyl-4-[[2-oxido-5-(3-propan-2-yloxypropylsulfamoyl)phenyl]diazenyl]-1-phenylpyrazol-5-olate)?
The IUPAC name of sodium;cobalt(3+);bis(3-methyl-4-[[2-oxido-5-(3-propan-2-yloxypropylsulfamoyl)phenyl]diazenyl]-1-phenylpyrazol-5-olate) (CID 154734710) is sodium;cobalt(3+);bis(3-methyl-4-[[2-oxido-5-(3-propan-2-yloxypropylsulfamoyl)phenyl]diazenyl]-1-phenylpyrazol-5-olate).
What is the SMILES notation for sodium;cobalt(3+);bis(3-methyl-4-[[2-oxido-5-(3-propan-2-yloxypropylsulfamoyl)phenyl]diazenyl]-1-phenylpyrazol-5-olate)?
The canonical SMILES for sodium;cobalt(3+);bis(3-methyl-4-[[2-oxido-5-(3-propan-2-yloxypropylsulfamoyl)phenyl]diazenyl]-1-phenylpyrazol-5-olate) is Cc1nn(-c2ccccc2)c([O-])c1/N=N/c1cc(S(=O)(=O)NCCCOC(C)C)ccc1[O-].Cc1nn(-c2ccccc2)c([O-])c1/N=N/c1cc(S(=O)(=O)NCCCOC(C)C)ccc1[O-].[Co+3].[Na+].
What is the InChIKey of sodium;cobalt(3+);bis(3-methyl-4-[[2-oxido-5-(3-propan-2-yloxypropylsulfamoyl)phenyl]diazenyl]-1-phenylpyrazol-5-olate)?
The InChIKey is CXHTZFUNBGNEAD-UDUKZKFFSA-J. The full InChI is InChI=1S/2C22H27N5O5S.Co.Na/c2*1-15(2)32-13-7-12-23-33(30,31)18-10-11-20(28)19(14-18)24-25-21-16(3)26-27(22(21)29)17-8-5-4-6-9-17;;/h2*4-6,8-11,14-15,23,28-29H,7,12-13H2,1-3H3;;/q;;+3;+1/p-4/b2*25-24+;;.
What are the key properties of sodium;cobalt(3+);bis(3-methyl-4-[[2-oxido-5-(3-propan-2-yloxypropylsulfamoyl)phenyl]diazenyl]-1-phenylpyrazol-5-olate)?
sodium;cobalt(3+);bis(3-methyl-4-[[2-oxido-5-(3-propan-2-yloxypropylsulfamoyl)phenyl]diazenyl]-1-phenylpyrazol-5-olate) has a molecular weight of 1025.00 g/mol, XLogP of 2.67, 20 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;cobalt(3+);bis(3-methyl-4-[[2-oxido-5-(3-propan-2-yloxypropylsulfamoyl)phenyl]diazenyl]-1-phenylpyrazol-5-olate) is sourced from PubChem (CID 154734710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).