copper;bis(acridin-10-ium-9-amine);bis(pyridine-2,6-dicarboxylate);trihydrate

C40H34CuN6O11 — CID 139079946

IUPACcopper;bis(acridin-10-ium-9-amine);bis(pyridine-2,6-dicarboxylate);trihydrate
SMILESNc1c2ccccc2[nH+]c2ccccc12.Nc1c2ccccc2[nH+]c2ccccc12.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Cu+2]
InChIInChI=1S/2C13H10N2.2C7H5NO4.Cu.3H2O/c2*14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;2*9-6(10)4-2-1-3-5(8-4)7(11)12;;;;/h2*1-8H,(H2,14,15);2*1-3H,(H,9,10)(H,11,12);;3*1H2/q;;;;+2;;;/p-2
InChIKeyWUTMEQVRRBGQRR-UHFFFAOYSA-L
MW838.29 g/mol
LogP-2.08
Rot. Bonds4

About copper;bis(acridin-10-ium-9-amine);bis(pyridine-2,6-dicarboxylate);trihydrate

copper;bis(acridin-10-ium-9-amine);bis(pyridine-2,6-dicarboxylate);trihydrate (PubChem CID 139079946) has the molecular formula C40H34CuN6O11 and a molecular weight of 838.29 g/mol. Its IUPAC name is copper;bis(acridin-10-ium-9-amine);bis(pyridine-2,6-dicarboxylate);trihydrate.

Molecular Properties

Compound Namecopper;bis(acridin-10-ium-9-amine);bis(pyridine-2,6-dicarboxylate);trihydrate
PubChem CID139079946
Molecular FormulaC40H34CuN6O11
Molecular Weight838.29 g/mol
Exact Mass837.16
IUPAC Namecopper;bis(acridin-10-ium-9-amine);bis(pyridine-2,6-dicarboxylate);trihydrate
SMILESNc1c2ccccc2[nH+]c2ccccc12.Nc1c2ccccc2[nH+]c2ccccc12.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Cu+2]
InChIInChI=1S/2C13H10N2.2C7H5NO4.Cu.3H2O/c2*14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;2*9-6(10)4-2-1-3-5(8-4)7(11)12;;;;/h2*1-8H,(H2,14,15);2*1-3H,(H,9,10)(H,11,12);;3*1H2/q;;;;+2;;;/p-2
InChIKeyWUTMEQVRRBGQRR-UHFFFAOYSA-L
XLogP-2.08
TPSA361.12 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.29
LogP ≤ 5-2.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

Thorium quinolinate
CID 129663695
Tin quinolate
CID 129702814
Osmium quinolinat
CID 129730863
2,9-Dimethyl-1,10-phenanthrolinium bis(pyridine-2,6-dicarboxylato-kappa^3^O,N,O')ferrate(III) dihydrate
CID 139072170
2,9-Dimethyl-1,10-phenanthrolinium dioxo(pyridine-2,6-dicarboxylato)vanadate(V) monohydrate
CID 139072259
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-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
(Acridine-kappaN)(pyridine-2,6-dicarboxylato-kappa^3^O^2^,N,O^6^)palladium(II)
CID 139083449
9-Aminoacridinium bis(pyridine-2,6-dicarboxylato-kappa^3^O^2^,N,O^6^)ferrate(III) tetrahydrate
CID 139083723
Bis(ethanamidinium) (1,10-phenanthroline-2,9-dicarboxylato)manganate(II) heptahydrate
CID 139085032

Frequently Asked Questions

What is the IUPAC name of copper;bis(acridin-10-ium-9-amine);bis(pyridine-2,6-dicarboxylate);trihydrate?
The IUPAC name of copper;bis(acridin-10-ium-9-amine);bis(pyridine-2,6-dicarboxylate);trihydrate (CID 139079946) is copper;bis(acridin-10-ium-9-amine);bis(pyridine-2,6-dicarboxylate);trihydrate.
What is the SMILES notation for copper;bis(acridin-10-ium-9-amine);bis(pyridine-2,6-dicarboxylate);trihydrate?
The canonical SMILES for copper;bis(acridin-10-ium-9-amine);bis(pyridine-2,6-dicarboxylate);trihydrate is Nc1c2ccccc2[nH+]c2ccccc12.Nc1c2ccccc2[nH+]c2ccccc12.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Cu+2].
What is the InChIKey of copper;bis(acridin-10-ium-9-amine);bis(pyridine-2,6-dicarboxylate);trihydrate?
The InChIKey is WUTMEQVRRBGQRR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H10N2.2C7H5NO4.Cu.3H2O/c2*14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;2*9-6(10)4-2-1-3-5(8-4)7(11)12;;;;/h2*1-8H,(H2,14,15);2*1-3H,(H,9,10)(H,11,12);;3*1H2/q;;;;+2;;;/p-2.
What are the key properties of copper;bis(acridin-10-ium-9-amine);bis(pyridine-2,6-dicarboxylate);trihydrate?
copper;bis(acridin-10-ium-9-amine);bis(pyridine-2,6-dicarboxylate);trihydrate has a molecular weight of 838.29 g/mol, XLogP of -2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(acridin-10-ium-9-amine);bis(pyridine-2,6-dicarboxylate);trihydrate is sourced from PubChem (CID 139079946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).