dizinc;bis(3-azaniumylpropylazanium);bis(6-carboxy-4-oxidopyridine-2-carboxylate);bis(4-hydroxypyridine-2,6-dicarboxylate);heptahydrate

C34H50N8O27Zn2 — CID 139077649

IUPACdizinc;bis(3-azaniumylpropylazanium);bis(6-carboxy-4-oxidopyridine-2-carboxylate);bis(4-hydroxypyridine-2,6-dicarboxylate);heptahydrate
SMILESO.O.O.O.O.O.O.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.O=C([O-])c1cc([O-])cc(C(=O)O)n1.O=C([O-])c1cc([O-])cc(C(=O)O)n1.[NH3+]CCC[NH3+].[NH3+]CCC[NH3+].[Zn+2].[Zn+2]
InChIInChI=1S/4C7H5NO5.2C3H10N2.7H2O.2Zn/c4*9-3-1-4(6(10)11)8-5(2-3)7(12)13;2*4-2-1-3-5;;;;;;;;;/h4*1-2H,(H,8,9)(H,10,11)(H,12,13);2*1-5H2;7*1H2;;/q;;;;;;;;;;;;;2*+2/p-4
InChIKeyGMBYERQHJBQOPP-UHFFFAOYSA-J
MW1133.58 g/mol
LogP-18.60
Rot. Bonds12

About dizinc;bis(3-azaniumylpropylazanium);bis(6-carboxy-4-oxidopyridine-2-carboxylate);bis(4-hydroxypyridine-2,6-dicarboxylate);heptahydrate

dizinc;bis(3-azaniumylpropylazanium);bis(6-carboxy-4-oxidopyridine-2-carboxylate);bis(4-hydroxypyridine-2,6-dicarboxylate);heptahydrate (PubChem CID 139077649) has the molecular formula C34H50N8O27Zn2 and a molecular weight of 1133.58 g/mol. Its IUPAC name is dizinc;bis(3-azaniumylpropylazanium);bis(6-carboxy-4-oxidopyridine-2-carboxylate);bis(4-hydroxypyridine-2,6-dicarboxylate);heptahydrate.

Molecular Properties

Compound Namedizinc;bis(3-azaniumylpropylazanium);bis(6-carboxy-4-oxidopyridine-2-carboxylate);bis(4-hydroxypyridine-2,6-dicarboxylate);heptahydrate
PubChem CID139077649
Molecular FormulaC34H50N8O27Zn2
Molecular Weight1133.58 g/mol
Exact Mass1130.14
IUPAC Namedizinc;bis(3-azaniumylpropylazanium);bis(6-carboxy-4-oxidopyridine-2-carboxylate);bis(4-hydroxypyridine-2,6-dicarboxylate);heptahydrate
SMILESO.O.O.O.O.O.O.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.O=C([O-])c1cc([O-])cc(C(=O)O)n1.O=C([O-])c1cc([O-])cc(C(=O)O)n1.[NH3+]CCC[NH3+].[NH3+]CCC[NH3+].[Zn+2].[Zn+2]
InChIInChI=1S/4C7H5NO5.2C3H10N2.7H2O.2Zn/c4*9-3-1-4(6(10)11)8-5(2-3)7(12)13;2*4-2-1-3-5;;;;;;;;;/h4*1-2H,(H,8,9)(H,10,11)(H,12,13);2*1-5H2;7*1H2;;/q;;;;;;;;;;;;;2*+2/p-4
InChIKeyGMBYERQHJBQOPP-UHFFFAOYSA-J
XLogP-18.60
TPSA784.58 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001133.58
LogP ≤ 5-18.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Related Compounds

Piperazinediium bis[bis(pyridine-2,6-dicarboxylato)ferrate(III)] monohydrate
CID 139073635
Butane-1,4-diammonium bis(pyridine-2,6-dicarboxylato)cuprate(II) trihydrate
CID 139074647
Dimelaminium bis(4-hydroxypyridine-2,6-carboxylato)cuprate(II) hexahydrated
CID 139075165
mu-4,4'-Bipyridine-bis[aqua(4-hydroxypyridine-2,6-dicarboxylato)copper(II)]
CID 139083110
Bis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);dysprosium(3+);triethylazanium;trihydrate
CID 139160513
Bis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);triethylazanium;ytterbium(3+);trihydrate
CID 139160514
bis(chromium(3+));bis(N,N-dimethylpyridin-1-ium-4-amine);tetrakis(4-hydroxypyridine-2,6-dicarboxylate);octahydrate
CID 139200729
2[Gd(dipic)3] 2[CoEn3] * 17(H2O)
CID 139203402
2[Gd(dipic)3] 2[CoEn3] * 13(H2O)
CID 139203403
2[La(dipic)3] 2(CoEn3) * 9(H2O)
CID 139203404
[La(dipic)3] [CoEn3] * 4(H2O)
CID 139203405
Piperazinium hexaaquacobalt(II) bis[bis(pyridine-2,6-dicarboxylato)cobaltate(II)] octahydrate
CID 168309230

Frequently Asked Questions

What is the IUPAC name of dizinc;bis(3-azaniumylpropylazanium);bis(6-carboxy-4-oxidopyridine-2-carboxylate);bis(4-hydroxypyridine-2,6-dicarboxylate);heptahydrate?
The IUPAC name of dizinc;bis(3-azaniumylpropylazanium);bis(6-carboxy-4-oxidopyridine-2-carboxylate);bis(4-hydroxypyridine-2,6-dicarboxylate);heptahydrate (CID 139077649) is dizinc;bis(3-azaniumylpropylazanium);bis(6-carboxy-4-oxidopyridine-2-carboxylate);bis(4-hydroxypyridine-2,6-dicarboxylate);heptahydrate.
What is the SMILES notation for dizinc;bis(3-azaniumylpropylazanium);bis(6-carboxy-4-oxidopyridine-2-carboxylate);bis(4-hydroxypyridine-2,6-dicarboxylate);heptahydrate?
The canonical SMILES for dizinc;bis(3-azaniumylpropylazanium);bis(6-carboxy-4-oxidopyridine-2-carboxylate);bis(4-hydroxypyridine-2,6-dicarboxylate);heptahydrate is O.O.O.O.O.O.O.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.O=C([O-])c1cc([O-])cc(C(=O)O)n1.O=C([O-])c1cc([O-])cc(C(=O)O)n1.[NH3+]CCC[NH3+].[NH3+]CCC[NH3+].[Zn+2].[Zn+2].
What is the InChIKey of dizinc;bis(3-azaniumylpropylazanium);bis(6-carboxy-4-oxidopyridine-2-carboxylate);bis(4-hydroxypyridine-2,6-dicarboxylate);heptahydrate?
The InChIKey is GMBYERQHJBQOPP-UHFFFAOYSA-J. The full InChI is InChI=1S/4C7H5NO5.2C3H10N2.7H2O.2Zn/c4*9-3-1-4(6(10)11)8-5(2-3)7(12)13;2*4-2-1-3-5;;;;;;;;;/h4*1-2H,(H,8,9)(H,10,11)(H,12,13);2*1-5H2;7*1H2;;/q;;;;;;;;;;;;;2*+2/p-4.
What are the key properties of dizinc;bis(3-azaniumylpropylazanium);bis(6-carboxy-4-oxidopyridine-2-carboxylate);bis(4-hydroxypyridine-2,6-dicarboxylate);heptahydrate?
dizinc;bis(3-azaniumylpropylazanium);bis(6-carboxy-4-oxidopyridine-2-carboxylate);bis(4-hydroxypyridine-2,6-dicarboxylate);heptahydrate has a molecular weight of 1133.58 g/mol, XLogP of -18.60, 12 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;bis(3-azaniumylpropylazanium);bis(6-carboxy-4-oxidopyridine-2-carboxylate);bis(4-hydroxypyridine-2,6-dicarboxylate);heptahydrate is sourced from PubChem (CID 139077649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).