zinc;acridin-10-ium;6-carboxypyridine-2-carboxylate;pyridine-2,6-dicarboxylate;pentahydrate

C27H27N3O13Zn — CID 139076248

IUPACzinc;acridin-10-ium;6-carboxypyridine-2-carboxylate;pyridine-2,6-dicarboxylate;pentahydrate
SMILESO.O.O.O.O.O=C([O-])c1cccc(C(=O)O)n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Zn+2].c1ccc2[nH+]c3ccccc3cc2c1
InChIInChI=1S/C13H9N.2C7H5NO4.5H2O.Zn/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;2*9-6(10)4-2-1-3-5(8-4)7(11)12;;;;;;/h1-9H;2*1-3H,(H,9,10)(H,11,12);5*1H2;/q;;;;;;;;+2/p-2
InChIKeyTYHLBUJFHXEILS-UHFFFAOYSA-L
MW666.91 g/mol
LogP-4.37
Rot. Bonds4

About zinc;acridin-10-ium;6-carboxypyridine-2-carboxylate;pyridine-2,6-dicarboxylate;pentahydrate

zinc;acridin-10-ium;6-carboxypyridine-2-carboxylate;pyridine-2,6-dicarboxylate;pentahydrate (PubChem CID 139076248) has the molecular formula C27H27N3O13Zn and a molecular weight of 666.91 g/mol. Its IUPAC name is zinc;acridin-10-ium;6-carboxypyridine-2-carboxylate;pyridine-2,6-dicarboxylate;pentahydrate.

Molecular Properties

Compound Namezinc;acridin-10-ium;6-carboxypyridine-2-carboxylate;pyridine-2,6-dicarboxylate;pentahydrate
PubChem CID139076248
Molecular FormulaC27H27N3O13Zn
Molecular Weight666.91 g/mol
Exact Mass665.08
IUPAC Namezinc;acridin-10-ium;6-carboxypyridine-2-carboxylate;pyridine-2,6-dicarboxylate;pentahydrate
SMILESO.O.O.O.O.O=C([O-])c1cccc(C(=O)O)n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Zn+2].c1ccc2[nH+]c3ccccc3cc2c1
InChIInChI=1S/C13H9N.2C7H5NO4.5H2O.Zn/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;2*9-6(10)4-2-1-3-5(8-4)7(11)12;;;;;;/h1-9H;2*1-3H,(H,9,10)(H,11,12);5*1H2;/q;;;;;;;;+2/p-2
InChIKeyTYHLBUJFHXEILS-UHFFFAOYSA-L
XLogP-4.37
TPSA355.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.91
LogP ≤ 5-4.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3,3'-(phenylmethylene)bis(1H-indole-2-carboxylic acid)
CID 2966039
6-[(6-fluoro-2-phenyl-1H-indol-3-yl)methyl]pyridine-2-carboxylic acid
CID 69096899
2,2'-Dicarboxybis(5-indolyl)methane
CID 12452889
Eisen(III)-indol-2-carboxylat
CID 129705101
Europium quinaldate hydrate
CID 129761941
Terbium(III) quinolinate
CID 129766250
Terbium quinolinate hydrate
CID 129766403
Yttrium(III) quinaldate
CID 129770626
Terbium indolylcarboxylate
CID 129818701
Manganese(II) indole-2-carboxylate
CID 129881293
Europium(III) quinolinate
CID 139030891
(2,9-Dimethyl-1,10-phenanthroline-kappa^2^,N.N')(dipicolinato-kappa^3^O^2^,N,O^6^)copper(II) trihydrate
CID 139059698

Frequently Asked Questions

What is the IUPAC name of zinc;acridin-10-ium;6-carboxypyridine-2-carboxylate;pyridine-2,6-dicarboxylate;pentahydrate?
The IUPAC name of zinc;acridin-10-ium;6-carboxypyridine-2-carboxylate;pyridine-2,6-dicarboxylate;pentahydrate (CID 139076248) is zinc;acridin-10-ium;6-carboxypyridine-2-carboxylate;pyridine-2,6-dicarboxylate;pentahydrate.
What is the SMILES notation for zinc;acridin-10-ium;6-carboxypyridine-2-carboxylate;pyridine-2,6-dicarboxylate;pentahydrate?
The canonical SMILES for zinc;acridin-10-ium;6-carboxypyridine-2-carboxylate;pyridine-2,6-dicarboxylate;pentahydrate is O.O.O.O.O.O=C([O-])c1cccc(C(=O)O)n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Zn+2].c1ccc2[nH+]c3ccccc3cc2c1.
What is the InChIKey of zinc;acridin-10-ium;6-carboxypyridine-2-carboxylate;pyridine-2,6-dicarboxylate;pentahydrate?
The InChIKey is TYHLBUJFHXEILS-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9N.2C7H5NO4.5H2O.Zn/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;2*9-6(10)4-2-1-3-5(8-4)7(11)12;;;;;;/h1-9H;2*1-3H,(H,9,10)(H,11,12);5*1H2;/q;;;;;;;;+2/p-2.
What are the key properties of zinc;acridin-10-ium;6-carboxypyridine-2-carboxylate;pyridine-2,6-dicarboxylate;pentahydrate?
zinc;acridin-10-ium;6-carboxypyridine-2-carboxylate;pyridine-2,6-dicarboxylate;pentahydrate has a molecular weight of 666.91 g/mol, XLogP of -4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;acridin-10-ium;6-carboxypyridine-2-carboxylate;pyridine-2,6-dicarboxylate;pentahydrate is sourced from PubChem (CID 139076248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).