bis(acridin-10-ium-9-amine);6-carboxy-4-oxidopyridine-2-carboxylate;cobalt(2+);4-hydroxypyridine-2,6-dicarboxylate;trihydrate

C40H34CoN6O13 — CID 139197929

IUPACbis(acridin-10-ium-9-amine);6-carboxy-4-oxidopyridine-2-carboxylate;cobalt(2+);4-hydroxypyridine-2,6-dicarboxylate;trihydrate
SMILESNc1c2ccccc2[nH+]c2ccccc12.Nc1c2ccccc2[nH+]c2ccccc12.O.O.O.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.O=C([O-])c1cc([O-])cc(C(=O)O)n1.[Co+2]
InChIInChI=1S/2C13H10N2.2C7H5NO5.Co.3H2O/c2*14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;2*9-3-1-4(6(10)11)8-5(2-3)7(12)13;;;;/h2*1-8H,(H2,14,15);2*1-2H,(H,8,9)(H,10,11)(H,12,13);;3*1H2/q;;;;+2;;;/p-2
InChIKeyULODVVCCJNKQMR-UHFFFAOYSA-L
MW865.67 g/mol
LogP-1.97
Rot. Bonds4

About bis(acridin-10-ium-9-amine);6-carboxy-4-oxidopyridine-2-carboxylate;cobalt(2+);4-hydroxypyridine-2,6-dicarboxylate;trihydrate

bis(acridin-10-ium-9-amine);6-carboxy-4-oxidopyridine-2-carboxylate;cobalt(2+);4-hydroxypyridine-2,6-dicarboxylate;trihydrate (PubChem CID 139197929) has the molecular formula C40H34CoN6O13 and a molecular weight of 865.67 g/mol. Its IUPAC name is bis(acridin-10-ium-9-amine);6-carboxy-4-oxidopyridine-2-carboxylate;cobalt(2+);4-hydroxypyridine-2,6-dicarboxylate;trihydrate.

Molecular Properties

Compound Namebis(acridin-10-ium-9-amine);6-carboxy-4-oxidopyridine-2-carboxylate;cobalt(2+);4-hydroxypyridine-2,6-dicarboxylate;trihydrate
PubChem CID139197929
Molecular FormulaC40H34CoN6O13
Molecular Weight865.67 g/mol
Exact Mass865.15
IUPAC Namebis(acridin-10-ium-9-amine);6-carboxy-4-oxidopyridine-2-carboxylate;cobalt(2+);4-hydroxypyridine-2,6-dicarboxylate;trihydrate
SMILESNc1c2ccccc2[nH+]c2ccccc12.Nc1c2ccccc2[nH+]c2ccccc12.O.O.O.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.O=C([O-])c1cc([O-])cc(C(=O)O)n1.[Co+2]
InChIInChI=1S/2C13H10N2.2C7H5NO5.Co.3H2O/c2*14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;2*9-3-1-4(6(10)11)8-5(2-3)7(12)13;;;;/h2*1-8H,(H2,14,15);2*1-2H,(H,8,9)(H,10,11)(H,12,13);;3*1H2/q;;;;+2;;;/p-2
InChIKeyULODVVCCJNKQMR-UHFFFAOYSA-L
XLogP-1.97
TPSA401.58 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.67
LogP ≤ 5-1.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

Acridinium (6-carboxypyridine-2-carboxylato)(pyridine-2,6-dicarboxylato)zincate(II) pentahydrate
CID 139076248
Bis(9-aminoacridinium) bis(pyridine-2,6-dicarboxylato-kappa^3^O^2^,N,O^6^)nickelate(II) trihydrate
CID 139078943
Bis(9-aminoacridinium) bis(pyridine-2,6-dicarboxylato)cuprate(II) trihydrate
CID 139079946
Bis(8-hydroxy-2-methylquinolinium) bis(pyridine-2,6-dicarboxylato)nickelate(II) methanol monosolvate monohydrate
CID 139081424
Bis(9-aminoacridinium) bis(pyridine-2,6-dicarboxylato-kappa^3^O^2^,N,O^6^)manganate(II) trihydrate
CID 139082118
Bis(9-aminoacridinium) bis(pyridine-2,6-dicarboxylato)zincate(II) trihydrate
CID 139083399
9-Aminoacridinium bis(pyridine-2,6-dicarboxylato-kappa^3^O^2^,N,O^6^)ferrate(III) tetrahydrate
CID 139083723
Bis(acridin-10-ium-9-amine);bis(4-hydroxypyridine-2,6-dicarboxylate);nickel(2+);tetrahydrate
CID 139197928
Bis(acridin-10-ium-9-amine);cadmium(2+);bis(4-hydroxypyridine-2,6-dicarboxylate);tetrahydrate
CID 139197930
2,9-Dimethyl-1,10-phenanthrolin-1-ium (6-carboxy-4-hydroxypyridine-2-carboxylato-kappa^3^O^2^,N,O^6^)(4-hydroxypyridine-2,6-dicarboxylato-kappa^3^O^2^,N,O^6^)zincate(II) 2.35-hydrate
CID 139082802

Frequently Asked Questions

What is the IUPAC name of bis(acridin-10-ium-9-amine);6-carboxy-4-oxidopyridine-2-carboxylate;cobalt(2+);4-hydroxypyridine-2,6-dicarboxylate;trihydrate?
The IUPAC name of bis(acridin-10-ium-9-amine);6-carboxy-4-oxidopyridine-2-carboxylate;cobalt(2+);4-hydroxypyridine-2,6-dicarboxylate;trihydrate (CID 139197929) is bis(acridin-10-ium-9-amine);6-carboxy-4-oxidopyridine-2-carboxylate;cobalt(2+);4-hydroxypyridine-2,6-dicarboxylate;trihydrate.
What is the SMILES notation for bis(acridin-10-ium-9-amine);6-carboxy-4-oxidopyridine-2-carboxylate;cobalt(2+);4-hydroxypyridine-2,6-dicarboxylate;trihydrate?
The canonical SMILES for bis(acridin-10-ium-9-amine);6-carboxy-4-oxidopyridine-2-carboxylate;cobalt(2+);4-hydroxypyridine-2,6-dicarboxylate;trihydrate is Nc1c2ccccc2[nH+]c2ccccc12.Nc1c2ccccc2[nH+]c2ccccc12.O.O.O.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.O=C([O-])c1cc([O-])cc(C(=O)O)n1.[Co+2].
What is the InChIKey of bis(acridin-10-ium-9-amine);6-carboxy-4-oxidopyridine-2-carboxylate;cobalt(2+);4-hydroxypyridine-2,6-dicarboxylate;trihydrate?
The InChIKey is ULODVVCCJNKQMR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H10N2.2C7H5NO5.Co.3H2O/c2*14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;2*9-3-1-4(6(10)11)8-5(2-3)7(12)13;;;;/h2*1-8H,(H2,14,15);2*1-2H,(H,8,9)(H,10,11)(H,12,13);;3*1H2/q;;;;+2;;;/p-2.
What are the key properties of bis(acridin-10-ium-9-amine);6-carboxy-4-oxidopyridine-2-carboxylate;cobalt(2+);4-hydroxypyridine-2,6-dicarboxylate;trihydrate?
bis(acridin-10-ium-9-amine);6-carboxy-4-oxidopyridine-2-carboxylate;cobalt(2+);4-hydroxypyridine-2,6-dicarboxylate;trihydrate has a molecular weight of 865.67 g/mol, XLogP of -1.97, 4 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acridin-10-ium-9-amine);6-carboxy-4-oxidopyridine-2-carboxylate;cobalt(2+);4-hydroxypyridine-2,6-dicarboxylate;trihydrate is sourced from PubChem (CID 139197929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).