tris(5-butylpyridine-2-carboxylate);iron(3+)

C30H36FeN3O6 — CID 139058692

IUPACtris(5-butylpyridine-2-carboxylate);iron(3+)
SMILESCCCCc1ccc(C(=O)[O-])nc1.CCCCc1ccc(C(=O)[O-])nc1.CCCCc1ccc(C(=O)[O-])nc1.[Fe+3]
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);/q;;;+3/p-3
InChIKeySRXCTRVVQOHILP-UHFFFAOYSA-K
MW590.48 g/mol
LogP2.36
Rot. Bonds12

About tris(5-butylpyridine-2-carboxylate);iron(3+)

tris(5-butylpyridine-2-carboxylate);iron(3+) (PubChem CID 139058692) has the molecular formula C30H36FeN3O6 and a molecular weight of 590.48 g/mol. Its IUPAC name is tris(5-butylpyridine-2-carboxylate);iron(3+).

Molecular Properties

Compound Nametris(5-butylpyridine-2-carboxylate);iron(3+)
PubChem CID139058692
Molecular FormulaC30H36FeN3O6
Molecular Weight590.48 g/mol
Exact Mass590.20
IUPAC Nametris(5-butylpyridine-2-carboxylate);iron(3+)
SMILESCCCCc1ccc(C(=O)[O-])nc1.CCCCc1ccc(C(=O)[O-])nc1.CCCCc1ccc(C(=O)[O-])nc1.[Fe+3]
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);/q;;;+3/p-3
InChIKeySRXCTRVVQOHILP-UHFFFAOYSA-K
XLogP2.36
TPSA159.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.48
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tris(5-butylpyridine-2-carboxylate);iron(3+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Chromium tripicolinate
CID 56840998
Picolinic acid, 5-butyl-, calcium salt
CID 134800
Ferric picolinate
CID 11247217
Penicolinate A
CID 71521891
Penicolinate C
CID 71521893
(SP-4-1)-Bis(2-pyridinecarboxylato-|EN1,|EO2)copper
CID 24182871
3,3'-Dibutyl-9,9'-spirobi[8-oxa-1$l^{5}-aza-9$l^{4}-cuprabicyclo[4.3.0]nona-1(6),2,4-triene]-7,7'-dione
CID 71594095
3,3'-Dibutyl-9,9'-spirobi[8-oxa-1$l^{5}-aza-9$l^{4}-cadmabicyclo[4.3.0]nona-1(6),2,4-triene]-7,7'-dione
CID 71594096
3,3'-Dibutyl-9,9'-spirobi[8-oxa-1$l^{5}-aza-9$l^{4}-zincabicyclo[4.3.0]nona-1(6),2,4-triene]-7,7'-dione
CID 71594097
3,3'-Dibutyl-9,9'-spirobi[8-oxa-1$l^{5}-aza-9$l^{4}-manganabicyclo[4.3.0]nona-1(6),2,4-triene]-7,7'-dione
CID 71594098
3,3'-Dibutyl-9,9'-spirobi[8-oxa-1$l^{5}-aza-9$l^{4}-ferrabicyclo[4.3.0]nona-1(6),2,4-triene]-7,7'-dione
CID 71594099
3,3'-Dibutyl-9,9'-spirobi[8-oxa-1$l^{5}-aza-9-plumbabicyclo[4.3.0]nona-1(6),2,4-triene]-7,7'-dione
CID 71594208

Frequently Asked Questions

What is the IUPAC name of tris(5-butylpyridine-2-carboxylate);iron(3+)?
The IUPAC name of tris(5-butylpyridine-2-carboxylate);iron(3+) (CID 139058692) is tris(5-butylpyridine-2-carboxylate);iron(3+).
What is the SMILES notation for tris(5-butylpyridine-2-carboxylate);iron(3+)?
The canonical SMILES for tris(5-butylpyridine-2-carboxylate);iron(3+) is CCCCc1ccc(C(=O)[O-])nc1.CCCCc1ccc(C(=O)[O-])nc1.CCCCc1ccc(C(=O)[O-])nc1.[Fe+3].
What is the InChIKey of tris(5-butylpyridine-2-carboxylate);iron(3+)?
The InChIKey is SRXCTRVVQOHILP-UHFFFAOYSA-K. 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);/q;;;+3/p-3.
What are the key properties of tris(5-butylpyridine-2-carboxylate);iron(3+)?
tris(5-butylpyridine-2-carboxylate);iron(3+) has a molecular weight of 590.48 g/mol, XLogP of 2.36, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(5-butylpyridine-2-carboxylate);iron(3+) is sourced from PubChem (CID 139058692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).