iron(3+);bis(pyridine-2,6-dicarboxylate);2-pyridin-1-ium-2-ylpyridine;trihydrate

C24H21FeN4O11 — CID 139068726

IUPACiron(3+);bis(pyridine-2,6-dicarboxylate);2-pyridin-1-ium-2-ylpyridine;trihydrate
SMILESO.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Fe+3].c1ccc(-c2cccc[nH+]2)nc1
InChIInChI=1S/C10H8N2.2C7H5NO4.Fe.3H2O/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*9-6(10)4-2-1-3-5(8-4)7(11)12;;;;/h1-8H;2*1-3H,(H,9,10)(H,11,12);;3*1H2/q;;;+3;;;/p-3
InChIKeyNDUYMKSEWUFDOI-UHFFFAOYSA-K
MW597.29 g/mol
LogP-5.30
Rot. Bonds5

About iron(3+);bis(pyridine-2,6-dicarboxylate);2-pyridin-1-ium-2-ylpyridine;trihydrate

iron(3+);bis(pyridine-2,6-dicarboxylate);2-pyridin-1-ium-2-ylpyridine;trihydrate (PubChem CID 139068726) has the molecular formula C24H21FeN4O11 and a molecular weight of 597.29 g/mol. Its IUPAC name is iron(3+);bis(pyridine-2,6-dicarboxylate);2-pyridin-1-ium-2-ylpyridine;trihydrate.

Molecular Properties

Compound Nameiron(3+);bis(pyridine-2,6-dicarboxylate);2-pyridin-1-ium-2-ylpyridine;trihydrate
PubChem CID139068726
Molecular FormulaC24H21FeN4O11
Molecular Weight597.29 g/mol
Exact Mass597.06
IUPAC Nameiron(3+);bis(pyridine-2,6-dicarboxylate);2-pyridin-1-ium-2-ylpyridine;trihydrate
SMILESO.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Fe+3].c1ccc(-c2cccc[nH+]2)nc1
InChIInChI=1S/C10H8N2.2C7H5NO4.Fe.3H2O/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*9-6(10)4-2-1-3-5(8-4)7(11)12;;;;/h1-8H;2*1-3H,(H,9,10)(H,11,12);;3*1H2/q;;;+3;;;/p-3
InChIKeyNDUYMKSEWUFDOI-UHFFFAOYSA-K
XLogP-5.30
TPSA307.83 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.29
LogP ≤ 5-5.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

methanol;bis(6-(6-pyridin-2-yl-2-pyridinyl)pyridine-2-carboxylate);bis(terbium(3+));tetrakis((Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate)
CID 139140582
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium
CID 134817537
12-Oxidanyl-9,11$l^{3}-dioxa-1$l^{4},19$l^{4},22,27$l^{4},28$l^{4}-pentaza-10$l^{6}-lutetaoctacyclo[17.5.2.1^{3,7}.1^{10,13}.0^{1,10}.0^{10,19}.0^{10,28}.0^{17,27}]octacosa-3,5,7(28),11,13,15,17(27)-heptaen-8-one
CID 164607221
Ru(II)(bda)(isoq)2
CID 56835789
Ru(II)(bda)(pic)2
CID 56835790
Ru2-bda-N2
CID 138455538
[Ru(III)(bda)(pic)2][PF6]
CID 138455539
Ru(II)(bda)(pic)2NH3
CID 138455540
Piperazinediium bis(pyridine-2,6-dicarboxylato)cuprate(II) tetrahydrate
CID 139070228
Piperazinediium bis(pyridine-2,6-dicarboxylato)manganate(II) hexahydrate
CID 139070232
Piperazinediium bis(pyridine-2,6-dicarboxylato)nickelate(II) tetrahydrate
CID 139072196
Piperazinediium bis[bis(pyridine-2,6-dicarboxylato)ferrate(III)] monohydrate
CID 139073635

Frequently Asked Questions

What is the IUPAC name of iron(3+);bis(pyridine-2,6-dicarboxylate);2-pyridin-1-ium-2-ylpyridine;trihydrate?
The IUPAC name of iron(3+);bis(pyridine-2,6-dicarboxylate);2-pyridin-1-ium-2-ylpyridine;trihydrate (CID 139068726) is iron(3+);bis(pyridine-2,6-dicarboxylate);2-pyridin-1-ium-2-ylpyridine;trihydrate.
What is the SMILES notation for iron(3+);bis(pyridine-2,6-dicarboxylate);2-pyridin-1-ium-2-ylpyridine;trihydrate?
The canonical SMILES for iron(3+);bis(pyridine-2,6-dicarboxylate);2-pyridin-1-ium-2-ylpyridine;trihydrate is O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Fe+3].c1ccc(-c2cccc[nH+]2)nc1.
What is the InChIKey of iron(3+);bis(pyridine-2,6-dicarboxylate);2-pyridin-1-ium-2-ylpyridine;trihydrate?
The InChIKey is NDUYMKSEWUFDOI-UHFFFAOYSA-K. The full InChI is InChI=1S/C10H8N2.2C7H5NO4.Fe.3H2O/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*9-6(10)4-2-1-3-5(8-4)7(11)12;;;;/h1-8H;2*1-3H,(H,9,10)(H,11,12);;3*1H2/q;;;+3;;;/p-3.
What are the key properties of iron(3+);bis(pyridine-2,6-dicarboxylate);2-pyridin-1-ium-2-ylpyridine;trihydrate?
iron(3+);bis(pyridine-2,6-dicarboxylate);2-pyridin-1-ium-2-ylpyridine;trihydrate has a molecular weight of 597.29 g/mol, XLogP of -5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for iron(3+);bis(pyridine-2,6-dicarboxylate);2-pyridin-1-ium-2-ylpyridine;trihydrate is sourced from PubChem (CID 139068726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).