tetrakis(1H-imidazol-3-ium-2-amine);oxalate;zirconium(4+);pentahydrate

C20H34N12O21Zr — CID 139176288

IUPACtetrakis(1H-imidazol-3-ium-2-amine);oxalate;zirconium(4+);pentahydrate
SMILESNc1[nH]cc[nH+]1.Nc1[nH]cc[nH+]1.Nc1[nH]cc[nH+]1.Nc1[nH]cc[nH+]1.O.O.O.O.O.O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].[Zr+4]
InChIInChI=1S/4C3H5N3.4C2H2O4.5H2O.Zr/c4*4-3-5-1-2-6-3;4*3-1(4)2(5)6;;;;;;/h4*1-2H,(H3,4,5,6);4*(H,3,4)(H,5,6);5*1H2;/q;;;;;;;;;;;;;+4/p-4
InChIKeyZGMJSZZJXKBKOT-UHFFFAOYSA-J
MW869.78 g/mol
LogP-20.54
Rot. Bonds

About tetrakis(1H-imidazol-3-ium-2-amine);oxalate;zirconium(4+);pentahydrate

tetrakis(1H-imidazol-3-ium-2-amine);oxalate;zirconium(4+);pentahydrate (PubChem CID 139176288) has the molecular formula C20H34N12O21Zr and a molecular weight of 869.78 g/mol. Its IUPAC name is tetrakis(1H-imidazol-3-ium-2-amine);oxalate;zirconium(4+);pentahydrate.

Molecular Properties

Compound Nametetrakis(1H-imidazol-3-ium-2-amine);oxalate;zirconium(4+);pentahydrate
PubChem CID139176288
Molecular FormulaC20H34N12O21Zr
Molecular Weight869.78 g/mol
Exact Mass868.10
IUPAC Nametetrakis(1H-imidazol-3-ium-2-amine);oxalate;zirconium(4+);pentahydrate
SMILESNc1[nH]cc[nH+]1.Nc1[nH]cc[nH+]1.Nc1[nH]cc[nH+]1.Nc1[nH]cc[nH+]1.O.O.O.O.O.O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].[Zr+4]
InChIInChI=1S/4C3H5N3.4C2H2O4.5H2O.Zr/c4*4-3-5-1-2-6-3;4*3-1(4)2(5)6;;;;;;/h4*1-2H,(H3,4,5,6);4*(H,3,4)(H,5,6);5*1H2;/q;;;;;;;;;;;;;+4/p-4
InChIKeyZGMJSZZJXKBKOT-UHFFFAOYSA-J
XLogP-20.54
TPSA702.34 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.78
LogP ≤ 5-20.54
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Related Compounds

hexanedioate;hexanedioic acid;bis(2-methyl-1H-imidazol-3-ium);dihydrate
CID 139045359
potassium 3-amino-1H-pyrrole-2-carboxylate
CID 86583062
bis(cerium(3+));oxalate;decahydrate
CID 71586987
oxalate;bis(yttrium(3+));hydrate
CID 516803
zinc;oxalate;hexahydrate
CID 175037581
lanthanum;oxalate;nonahydrate
CID 172983604
potassium;iron(3+);oxalate;trihydrate
CID 102601672
iron(3+);oxalate;hydrate
CID 172796672
oxalate;bis(terbium(3+));hydrate
CID 57351143
dizinc;oxalate;hydrate
CID 175884048
manganese(2+);oxalate;tetrahydrate
CID 175494327
octacesium;oxalate;dihydrate
CID 164888483

Frequently Asked Questions

What is the IUPAC name of tetrakis(1H-imidazol-3-ium-2-amine);oxalate;zirconium(4+);pentahydrate?
The IUPAC name of tetrakis(1H-imidazol-3-ium-2-amine);oxalate;zirconium(4+);pentahydrate (CID 139176288) is tetrakis(1H-imidazol-3-ium-2-amine);oxalate;zirconium(4+);pentahydrate.
What is the SMILES notation for tetrakis(1H-imidazol-3-ium-2-amine);oxalate;zirconium(4+);pentahydrate?
The canonical SMILES for tetrakis(1H-imidazol-3-ium-2-amine);oxalate;zirconium(4+);pentahydrate is Nc1[nH]cc[nH+]1.Nc1[nH]cc[nH+]1.Nc1[nH]cc[nH+]1.Nc1[nH]cc[nH+]1.O.O.O.O.O.O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].[Zr+4].
What is the InChIKey of tetrakis(1H-imidazol-3-ium-2-amine);oxalate;zirconium(4+);pentahydrate?
The InChIKey is ZGMJSZZJXKBKOT-UHFFFAOYSA-J. The full InChI is InChI=1S/4C3H5N3.4C2H2O4.5H2O.Zr/c4*4-3-5-1-2-6-3;4*3-1(4)2(5)6;;;;;;/h4*1-2H,(H3,4,5,6);4*(H,3,4)(H,5,6);5*1H2;/q;;;;;;;;;;;;;+4/p-4.
What are the key properties of tetrakis(1H-imidazol-3-ium-2-amine);oxalate;zirconium(4+);pentahydrate?
tetrakis(1H-imidazol-3-ium-2-amine);oxalate;zirconium(4+);pentahydrate has a molecular weight of 869.78 g/mol, XLogP of -20.54, 0 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(1H-imidazol-3-ium-2-amine);oxalate;zirconium(4+);pentahydrate is sourced from PubChem (CID 139176288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).