potassium;iron(3+);bis(2-methyl-1H-benzimidazol-3-ium);oxalate;dihydrate

C22H22FeKN4O14 — CID 139198644

IUPACpotassium;iron(3+);bis(2-methyl-1H-benzimidazol-3-ium);oxalate;dihydrate
SMILESCc1[nH]c2ccccc2[nH+]1.Cc1[nH]c2ccccc2[nH+]1.O.O.O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].[Fe+3].[K+]
InChIInChI=1S/2C8H8N2.3C2H2O4.Fe.K.2H2O/c2*1-6-9-7-4-2-3-5-8(7)10-6;3*3-1(4)2(5)6;;;;/h2*2-5H,1H3,(H,9,10);3*(H,3,4)(H,5,6);;;2*1H2/q;;;;;+3;+1;;/p-4
InChIKeyXPNZLHGEHCITMA-UHFFFAOYSA-J
MW661.38 g/mol
LogP-12.61
Rot. Bonds

About potassium;iron(3+);bis(2-methyl-1H-benzimidazol-3-ium);oxalate;dihydrate

potassium;iron(3+);bis(2-methyl-1H-benzimidazol-3-ium);oxalate;dihydrate (PubChem CID 139198644) has the molecular formula C22H22FeKN4O14 and a molecular weight of 661.38 g/mol. Its IUPAC name is potassium;iron(3+);bis(2-methyl-1H-benzimidazol-3-ium);oxalate;dihydrate.

Molecular Properties

Compound Namepotassium;iron(3+);bis(2-methyl-1H-benzimidazol-3-ium);oxalate;dihydrate
PubChem CID139198644
Molecular FormulaC22H22FeKN4O14
Molecular Weight661.38 g/mol
Exact Mass661.01
IUPAC Namepotassium;iron(3+);bis(2-methyl-1H-benzimidazol-3-ium);oxalate;dihydrate
SMILESCc1[nH]c2ccccc2[nH+]1.Cc1[nH]c2ccccc2[nH+]1.O.O.O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].[Fe+3].[K+]
InChIInChI=1S/2C8H8N2.3C2H2O4.Fe.K.2H2O/c2*1-6-9-7-4-2-3-5-8(7)10-6;3*3-1(4)2(5)6;;;;/h2*2-5H,1H3,(H,9,10);3*(H,3,4)(H,5,6);;;2*1H2/q;;;;;+3;+1;;/p-4
InChIKeyXPNZLHGEHCITMA-UHFFFAOYSA-J
XLogP-12.61
TPSA363.64 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.38
LogP ≤ 5-12.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

N-(1H-benzimidazol-3-ium-2-yl)-2-methylfuran-3-carboxamide
CID 4746249
2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N,N-dimethylacetamide
CID 4558221
1H-benzimidazol-3-ium-2-ylmethanol bromide
CID 146026346
1H-benzimidazol-3-ium;2,2,2-trifluoroacetate
CID 67250353
bis(4-(1H-benzimidazol-3-ium-2-yl)-1,3-thiazole);bis(2,2,2-trifluoroacetate)
CID 159465658
1H-benzimidazol-3-ium-2-amine;(Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate
CID 139075721
N,N-diethyl-1H-benzimidazol-3-ium-2-amine
CID 2307465
potassium;hydrogen carbonate;toluene
CID 174871430
(2E)-2-(1H-benzimidazol-3-ium-2-yl)-2-hydroxyiminoacetonitrile
CID 135870652
potassium;iron(3+);oxalate;trihydrate
CID 102601672
2-(1H-benzimidazol-3-ium-2-yl)-4-methylphthalazin-1-one
CID 3668352
iron(3+);oxalate;hydrate
CID 172796672

Frequently Asked Questions

What is the IUPAC name of potassium;iron(3+);bis(2-methyl-1H-benzimidazol-3-ium);oxalate;dihydrate?
The IUPAC name of potassium;iron(3+);bis(2-methyl-1H-benzimidazol-3-ium);oxalate;dihydrate (CID 139198644) is potassium;iron(3+);bis(2-methyl-1H-benzimidazol-3-ium);oxalate;dihydrate.
What is the SMILES notation for potassium;iron(3+);bis(2-methyl-1H-benzimidazol-3-ium);oxalate;dihydrate?
The canonical SMILES for potassium;iron(3+);bis(2-methyl-1H-benzimidazol-3-ium);oxalate;dihydrate is Cc1[nH]c2ccccc2[nH+]1.Cc1[nH]c2ccccc2[nH+]1.O.O.O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].[Fe+3].[K+].
What is the InChIKey of potassium;iron(3+);bis(2-methyl-1H-benzimidazol-3-ium);oxalate;dihydrate?
The InChIKey is XPNZLHGEHCITMA-UHFFFAOYSA-J. The full InChI is InChI=1S/2C8H8N2.3C2H2O4.Fe.K.2H2O/c2*1-6-9-7-4-2-3-5-8(7)10-6;3*3-1(4)2(5)6;;;;/h2*2-5H,1H3,(H,9,10);3*(H,3,4)(H,5,6);;;2*1H2/q;;;;;+3;+1;;/p-4.
What are the key properties of potassium;iron(3+);bis(2-methyl-1H-benzimidazol-3-ium);oxalate;dihydrate?
potassium;iron(3+);bis(2-methyl-1H-benzimidazol-3-ium);oxalate;dihydrate has a molecular weight of 661.38 g/mol, XLogP of -12.61, 0 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;iron(3+);bis(2-methyl-1H-benzimidazol-3-ium);oxalate;dihydrate is sourced from PubChem (CID 139198644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).