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

C30H39FeN3O6 — CID 91867238

IUPACtris(5-butylpyridine-2-carboxylic acid);iron
SMILESCCCCc1ccc(C(=O)O)nc1.CCCCc1ccc(C(=O)O)nc1.CCCCc1ccc(C(=O)O)nc1.[Fe]
InChIInChI=1S/3C10H13NO2.Fe/c3*1-2-3-4-8-5-6-9(10(12)13)11-7-8;/h3*5-7H,2-4H2,1H3,(H,12,13);
InChIKeyFKEUTXMCEBUULW-UHFFFAOYSA-N
MW593.50 g/mol
LogP6.36
Rot. Bonds12

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

tris(5-butylpyridine-2-carboxylic acid);iron (PubChem CID 91867238) has the molecular formula C30H39FeN3O6 and a molecular weight of 593.50 g/mol. Its IUPAC name is tris(5-butylpyridine-2-carboxylic acid);iron.

Molecular Properties

Compound Nametris(5-butylpyridine-2-carboxylic acid);iron
PubChem CID91867238
Molecular FormulaC30H39FeN3O6
Molecular Weight593.50 g/mol
Exact Mass593.22
IUPAC Nametris(5-butylpyridine-2-carboxylic acid);iron
SMILESCCCCc1ccc(C(=O)O)nc1.CCCCc1ccc(C(=O)O)nc1.CCCCc1ccc(C(=O)O)nc1.[Fe]
InChIInChI=1S/3C10H13NO2.Fe/c3*1-2-3-4-8-5-6-9(10(12)13)11-7-8;/h3*5-7H,2-4H2,1H3,(H,12,13);
InChIKeyFKEUTXMCEBUULW-UHFFFAOYSA-N
XLogP6.36
TPSA150.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.50
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(5-butylpyridine-2-carboxylic acid);copper(1+)
CID 42613105
3-(5-butyl-2-pyridinyl)-3-oxopropanoic acid
CID 66692091
propan-2-yl 5-butylpyridine-2-carboxylate
CID 67977918
5-(4-butylphenyl)pyrazine-2-carboxylic acid
CID 15919161
2-aminoethyl 5-butylpyridine-2-carboxylate
CID 54300012
5-[(4-butylphenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 120684737
[(2R,3R)-3-hydroxybutan-2-yl] 5-butylpyridine-2-carboxylate
CID 146682367
4-[(5-butylpyridine-2-carbonyl)amino]-2-hydroxybenzoic acid
CID 172619009
5-[(octanoylamino)methyl]pyridine-2-carboxylic acid
CID 81099659
5-bromo-2-[(5-butylpyridine-2-carbonyl)amino]benzoic acid
CID 10068146
5-butylpyridine-2-carboxylic acid;5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;iridium
CID 140591475
5-[[[butyl(2-hydroxyethyl)carbamoyl]amino]methyl]pyridine-2-carboxylic acid
CID 81090384

Frequently Asked Questions

What is the IUPAC name of tris(5-butylpyridine-2-carboxylic acid);iron?
The IUPAC name of tris(5-butylpyridine-2-carboxylic acid);iron (CID 91867238) is tris(5-butylpyridine-2-carboxylic acid);iron.
What is the SMILES notation for tris(5-butylpyridine-2-carboxylic acid);iron?
The canonical SMILES for tris(5-butylpyridine-2-carboxylic acid);iron is CCCCc1ccc(C(=O)O)nc1.CCCCc1ccc(C(=O)O)nc1.CCCCc1ccc(C(=O)O)nc1.[Fe].
What is the InChIKey of tris(5-butylpyridine-2-carboxylic acid);iron?
The InChIKey is FKEUTXMCEBUULW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H13NO2.Fe/c3*1-2-3-4-8-5-6-9(10(12)13)11-7-8;/h3*5-7H,2-4H2,1H3,(H,12,13);.
What are the key properties of tris(5-butylpyridine-2-carboxylic acid);iron?
tris(5-butylpyridine-2-carboxylic acid);iron has a molecular weight of 593.50 g/mol, XLogP of 6.36, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(5-butylpyridine-2-carboxylic acid);iron is sourced from PubChem (CID 91867238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).