acetic acid;iron;tris(4-methylpyridine);hydrate

C30H47Fe3N3O13 — CID 44661385

IUPACacetic acid;iron;tris(4-methylpyridine);hydrate
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.O.[Fe].[Fe].[Fe]
InChIInChI=1S/3C6H7N.6C2H4O2.3Fe.H2O/c3*1-6-2-4-7-5-3-6;6*1-2(3)4;;;;/h3*2-5H,1H3;6*1H3,(H,3,4);;;;1H2
InChIKeyZNYMMHYQURGLMB-UHFFFAOYSA-N
MW825.25 g/mol
LogP3.88
Rot. Bonds

About acetic acid;iron;tris(4-methylpyridine);hydrate

acetic acid;iron;tris(4-methylpyridine);hydrate (PubChem CID 44661385) has the molecular formula C30H47Fe3N3O13 and a molecular weight of 825.25 g/mol. Its IUPAC name is acetic acid;iron;tris(4-methylpyridine);hydrate.

Molecular Properties

Compound Nameacetic acid;iron;tris(4-methylpyridine);hydrate
PubChem CID44661385
Molecular FormulaC30H47Fe3N3O13
Molecular Weight825.25 g/mol
Exact Mass825.12
IUPAC Nameacetic acid;iron;tris(4-methylpyridine);hydrate
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.O.[Fe].[Fe].[Fe]
InChIInChI=1S/3C6H7N.6C2H4O2.3Fe.H2O/c3*1-6-2-4-7-5-3-6;6*1-2(3)4;;;;/h3*2-5H,1H3;6*1H3,(H,3,4);;;;1H2
InChIKeyZNYMMHYQURGLMB-UHFFFAOYSA-N
XLogP3.88
TPSA293.97 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.25
LogP ≤ 53.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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4-methylpyridine;sulfuric acid
CID 71383556
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CID 67804829
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4-methylpyridine;4-pyridin-4-ylpyridine
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Frequently Asked Questions

What is the IUPAC name of acetic acid;iron;tris(4-methylpyridine);hydrate?
The IUPAC name of acetic acid;iron;tris(4-methylpyridine);hydrate (CID 44661385) is acetic acid;iron;tris(4-methylpyridine);hydrate.
What is the SMILES notation for acetic acid;iron;tris(4-methylpyridine);hydrate?
The canonical SMILES for acetic acid;iron;tris(4-methylpyridine);hydrate is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.O.[Fe].[Fe].[Fe].
What is the InChIKey of acetic acid;iron;tris(4-methylpyridine);hydrate?
The InChIKey is ZNYMMHYQURGLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H7N.6C2H4O2.3Fe.H2O/c3*1-6-2-4-7-5-3-6;6*1-2(3)4;;;;/h3*2-5H,1H3;6*1H3,(H,3,4);;;;1H2.
What are the key properties of acetic acid;iron;tris(4-methylpyridine);hydrate?
acetic acid;iron;tris(4-methylpyridine);hydrate has a molecular weight of 825.25 g/mol, XLogP of 3.88, 0 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;iron;tris(4-methylpyridine);hydrate is sourced from PubChem (CID 44661385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).