hexakis(1-hydroxy-2,6-dimethylpyridin-1-ium);iron(3+)

C42H60FeN6O6+9 — CID 5149230

IUPAChexakis(1-hydroxy-2,6-dimethylpyridin-1-ium);iron(3+)
SMILESCc1cccc(C)[n+]1O.Cc1cccc(C)[n+]1O.Cc1cccc(C)[n+]1O.Cc1cccc(C)[n+]1O.Cc1cccc(C)[n+]1O.Cc1cccc(C)[n+]1O.[Fe+3]
InChIInChI=1S/6C7H10NO.Fe/c6*1-6-4-3-5-7(2)8(6)9;/h6*3-5,9H,1-2H3;/q6*+1;+3
InChIKeyHEBXDWRUPHKMIZ-UHFFFAOYSA-N
MW800.82 g/mol
LogP4.97
Rot. Bonds

About hexakis(1-hydroxy-2,6-dimethylpyridin-1-ium);iron(3+)

hexakis(1-hydroxy-2,6-dimethylpyridin-1-ium);iron(3+) (PubChem CID 5149230) has the molecular formula C42H60FeN6O6+9 and a molecular weight of 800.82 g/mol. Its IUPAC name is hexakis(1-hydroxy-2,6-dimethylpyridin-1-ium);iron(3+).

Molecular Properties

Compound Namehexakis(1-hydroxy-2,6-dimethylpyridin-1-ium);iron(3+)
PubChem CID5149230
Molecular FormulaC42H60FeN6O6+9
Molecular Weight800.82 g/mol
Exact Mass800.39
IUPAC Namehexakis(1-hydroxy-2,6-dimethylpyridin-1-ium);iron(3+)
SMILESCc1cccc(C)[n+]1O.Cc1cccc(C)[n+]1O.Cc1cccc(C)[n+]1O.Cc1cccc(C)[n+]1O.Cc1cccc(C)[n+]1O.Cc1cccc(C)[n+]1O.[Fe+3]
InChIInChI=1S/6C7H10NO.Fe/c6*1-6-4-3-5-7(2)8(6)9;/h6*3-5,9H,1-2H3;/q6*+1;+3
InChIKeyHEBXDWRUPHKMIZ-UHFFFAOYSA-N
XLogP4.97
TPSA144.66 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.82
LogP ≤ 54.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexakis(1-hydroxy-2,6-dimethylpyridin-1-ium);iron(3+)?
The IUPAC name of hexakis(1-hydroxy-2,6-dimethylpyridin-1-ium);iron(3+) (CID 5149230) is hexakis(1-hydroxy-2,6-dimethylpyridin-1-ium);iron(3+).
What is the SMILES notation for hexakis(1-hydroxy-2,6-dimethylpyridin-1-ium);iron(3+)?
The canonical SMILES for hexakis(1-hydroxy-2,6-dimethylpyridin-1-ium);iron(3+) is Cc1cccc(C)[n+]1O.Cc1cccc(C)[n+]1O.Cc1cccc(C)[n+]1O.Cc1cccc(C)[n+]1O.Cc1cccc(C)[n+]1O.Cc1cccc(C)[n+]1O.[Fe+3].
What is the InChIKey of hexakis(1-hydroxy-2,6-dimethylpyridin-1-ium);iron(3+)?
The InChIKey is HEBXDWRUPHKMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/6C7H10NO.Fe/c6*1-6-4-3-5-7(2)8(6)9;/h6*3-5,9H,1-2H3;/q6*+1;+3.
What are the key properties of hexakis(1-hydroxy-2,6-dimethylpyridin-1-ium);iron(3+)?
hexakis(1-hydroxy-2,6-dimethylpyridin-1-ium);iron(3+) has a molecular weight of 800.82 g/mol, XLogP of 4.97, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(1-hydroxy-2,6-dimethylpyridin-1-ium);iron(3+) is sourced from PubChem (CID 5149230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).