zinc;6-carboxy-4-hydroxypyridine-2-carboxylate;6-carboxy-4-oxidopyridine-2-carboxylate;2,9-dimethyl-1,10-phenanthrolin-10-ium;trihydrate

C28H26N4O13Zn — CID 139082802

About zinc;6-carboxy-4-hydroxypyridine-2-carboxylate;6-carboxy-4-oxidopyridine-2-carboxylate;2,9-dimethyl-1,10-phenanthrolin-10-ium;trihydrate

zinc;6-carboxy-4-hydroxypyridine-2-carboxylate;6-carboxy-4-oxidopyridine-2-carboxylate;2,9-dimethyl-1,10-phenanthrolin-10-ium;trihydrate (PubChem CID 139082802) has the molecular formula C28H26N4O13Zn and a molecular weight of 691.92 g/mol. Its IUPAC name is zinc;6-carboxy-4-hydroxypyridine-2-carboxylate;6-carboxy-4-oxidopyridine-2-carboxylate;2,9-dimethyl-1,10-phenanthrolin-10-ium;trihydrate.

Molecular Properties

• Compound Name: zinc;6-carboxy-4-hydroxypyridine-2-carboxylate;6-carboxy-4-oxidopyridine-2-carboxylate;2,9-dimethyl-1,10-phenanthrolin-10-ium;trihydrate
• PubChem CID: 139082802
• Molecular Formula: C28H26N4O13Zn
• Molecular Weight: 691.92 g/mol
• Exact Mass: 690.08
• IUPAC Name: zinc;6-carboxy-4-hydroxypyridine-2-carboxylate;6-carboxy-4-oxidopyridine-2-carboxylate;2,9-dimethyl-1,10-phenanthrolin-10-ium;trihydrate
• SMILES: Cc1ccc2ccc3ccc(C)[nH+]c3c2n1.O.O.O.O=C([O-])c1cc(O)cc(C(=O)O)n1.O=C([O-])c1cc([O-])cc(C(=O)O)n1.[Zn+2]
• InChI: InChI=1S/C14H12N2.2C7H5NO5.3H2O.Zn/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;2*9-3-1-4(6(10)11)8-5(2-3)7(12)13;;;;/h3-8H,1-2H3;2*1-2H,(H,8,9)(H,10,11)(H,12,13);3*1H2;/q;;;;;;+2/p-2
• InChIKey: SVDYIGLEUZNDSO-UHFFFAOYSA-L
• XLogP: -2.59
• TPSA: 345.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.92
LogP ≤ 5	-2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc;6-carboxy-4-hydroxypyridine-2-carboxylate;6-carboxy-4-oxidopyridine-2-carboxylate;2,9-dimethyl-1,10-phenanthrolin-10-ium;trihydrate?

The IUPAC name of zinc;6-carboxy-4-hydroxypyridine-2-carboxylate;6-carboxy-4-oxidopyridine-2-carboxylate;2,9-dimethyl-1,10-phenanthrolin-10-ium;trihydrate (CID 139082802) is zinc;6-carboxy-4-hydroxypyridine-2-carboxylate;6-carboxy-4-oxidopyridine-2-carboxylate;2,9-dimethyl-1,10-phenanthrolin-10-ium;trihydrate.

What is the SMILES notation for zinc;6-carboxy-4-hydroxypyridine-2-carboxylate;6-carboxy-4-oxidopyridine-2-carboxylate;2,9-dimethyl-1,10-phenanthrolin-10-ium;trihydrate?

The canonical SMILES for zinc;6-carboxy-4-hydroxypyridine-2-carboxylate;6-carboxy-4-oxidopyridine-2-carboxylate;2,9-dimethyl-1,10-phenanthrolin-10-ium;trihydrate is Cc1ccc2ccc3ccc(C)[nH+]c3c2n1.O.O.O.O=C([O-])c1cc(O)cc(C(=O)O)n1.O=C([O-])c1cc([O-])cc(C(=O)O)n1.[Zn+2].

What is the InChIKey of zinc;6-carboxy-4-hydroxypyridine-2-carboxylate;6-carboxy-4-oxidopyridine-2-carboxylate;2,9-dimethyl-1,10-phenanthrolin-10-ium;trihydrate?

The InChIKey is SVDYIGLEUZNDSO-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H12N2.2C7H5NO5.3H2O.Zn/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;2*9-3-1-4(6(10)11)8-5(2-3)7(12)13;;;;/h3-8H,1-2H3;2*1-2H,(H,8,9)(H,10,11)(H,12,13);3*1H2;/q;;;;;;+2/p-2.

What are the key properties of zinc;6-carboxy-4-hydroxypyridine-2-carboxylate;6-carboxy-4-oxidopyridine-2-carboxylate;2,9-dimethyl-1,10-phenanthrolin-10-ium;trihydrate?

zinc;6-carboxy-4-hydroxypyridine-2-carboxylate;6-carboxy-4-oxidopyridine-2-carboxylate;2,9-dimethyl-1,10-phenanthrolin-10-ium;trihydrate has a molecular weight of 691.92 g/mol, XLogP of -2.59, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;6-carboxy-4-hydroxypyridine-2-carboxylate;6-carboxy-4-oxidopyridine-2-carboxylate;2,9-dimethyl-1,10-phenanthrolin-10-ium;trihydrate is sourced from PubChem (CID 139082802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).