bis(5-butylpyridine-2-carboxylic acid);iron

C20H26FeN2O4 — CID 71594099

IUPACbis(5-butylpyridine-2-carboxylic acid);iron
SMILESCCCCc1ccc(C(=O)O)nc1.CCCCc1ccc(C(=O)O)nc1.[Fe]
InChIInChI=1S/2C10H13NO2.Fe/c2*1-2-3-4-8-5-6-9(10(12)13)11-7-8;/h2*5-7H,2-4H2,1H3,(H,12,13);
InChIKeyXGWDJYBQUMUQDM-UHFFFAOYSA-N
MW414.28 g/mol
LogP4.24
Rot. Bonds8

About bis(5-butylpyridine-2-carboxylic acid);iron

bis(5-butylpyridine-2-carboxylic acid);iron (PubChem CID 71594099) has the molecular formula C20H26FeN2O4 and a molecular weight of 414.28 g/mol. Its IUPAC name is bis(5-butylpyridine-2-carboxylic acid);iron.

Molecular Properties

Compound Namebis(5-butylpyridine-2-carboxylic acid);iron
PubChem CID71594099
Molecular FormulaC20H26FeN2O4
Molecular Weight414.28 g/mol
Exact Mass414.12
IUPAC Namebis(5-butylpyridine-2-carboxylic acid);iron
SMILESCCCCc1ccc(C(=O)O)nc1.CCCCc1ccc(C(=O)O)nc1.[Fe]
InChIInChI=1S/2C10H13NO2.Fe/c2*1-2-3-4-8-5-6-9(10(12)13)11-7-8;/h2*5-7H,2-4H2,1H3,(H,12,13);
InChIKeyXGWDJYBQUMUQDM-UHFFFAOYSA-N
XLogP4.24
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Fusaric Acid
CID 3442
5-Cyclohexylpicolinic acid
CID 658651
4-(5-Pentylpyridin-2-yl)benzoic acid
CID 2053671
6-[(2-Phenyl-6-vinylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 60151150
6-[(6-Methyl-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 60151153
6-[[2-Phenyl-6-(propen-2-yl)pyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid
CID 86704838
Fusarate
CID 1549029
Picolinic acid, 5-pentyl-
CID 212527
Picolinic acid, 5-heptyl-
CID 212529
Picolinic acid, 5-propyl-
CID 217663
2-Pyridinecarboxylic acid, 5-(phenylmethyl)-
CID 3042842
5-Ethylpicolinic acid
CID 120375

Frequently Asked Questions

What is the IUPAC name of bis(5-butylpyridine-2-carboxylic acid);iron?
The IUPAC name of bis(5-butylpyridine-2-carboxylic acid);iron (CID 71594099) is bis(5-butylpyridine-2-carboxylic acid);iron.
What is the SMILES notation for bis(5-butylpyridine-2-carboxylic acid);iron?
The canonical SMILES for bis(5-butylpyridine-2-carboxylic acid);iron is CCCCc1ccc(C(=O)O)nc1.CCCCc1ccc(C(=O)O)nc1.[Fe].
What is the InChIKey of bis(5-butylpyridine-2-carboxylic acid);iron?
The InChIKey is XGWDJYBQUMUQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H13NO2.Fe/c2*1-2-3-4-8-5-6-9(10(12)13)11-7-8;/h2*5-7H,2-4H2,1H3,(H,12,13);.
What are the key properties of bis(5-butylpyridine-2-carboxylic acid);iron?
bis(5-butylpyridine-2-carboxylic acid);iron has a molecular weight of 414.28 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-butylpyridine-2-carboxylic acid);iron is sourced from PubChem (CID 71594099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).