copper;phenylazanium;bis(pyridine-2,6-dicarboxylate);hexahydrate

C26H34CuN4O14 — CID 139084359

IUPACcopper;phenylazanium;bis(pyridine-2,6-dicarboxylate);hexahydrate
SMILESO.O.O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Cu+2].[NH3+]c1ccccc1.[NH3+]c1ccccc1
InChIInChI=1S/2C7H5NO4.2C6H7N.Cu.6H2O/c2*9-6(10)4-2-1-3-5(8-4)7(11)12;2*7-6-4-2-1-3-5-6;;;;;;;/h2*1-3H,(H,9,10)(H,11,12);2*1-5H,7H2;;6*1H2/q;;;;+2;;;;;;/p-2
InChIKeyUMYYPHHZOWABRJ-UHFFFAOYSA-L
MW690.12 g/mol
LogP-8.21
Rot. Bonds4

About copper;phenylazanium;bis(pyridine-2,6-dicarboxylate);hexahydrate

copper;phenylazanium;bis(pyridine-2,6-dicarboxylate);hexahydrate (PubChem CID 139084359) has the molecular formula C26H34CuN4O14 and a molecular weight of 690.12 g/mol. Its IUPAC name is copper;phenylazanium;bis(pyridine-2,6-dicarboxylate);hexahydrate.

Molecular Properties

Compound Namecopper;phenylazanium;bis(pyridine-2,6-dicarboxylate);hexahydrate
PubChem CID139084359
Molecular FormulaC26H34CuN4O14
Molecular Weight690.12 g/mol
Exact Mass689.14
IUPAC Namecopper;phenylazanium;bis(pyridine-2,6-dicarboxylate);hexahydrate
SMILESO.O.O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Cu+2].[NH3+]c1ccccc1.[NH3+]c1ccccc1
InChIInChI=1S/2C7H5NO4.2C6H7N.Cu.6H2O/c2*9-6(10)4-2-1-3-5(8-4)7(11)12;2*7-6-4-2-1-3-5-6;;;;;;;/h2*1-3H,(H,9,10)(H,11,12);2*1-5H,7H2;;6*1H2/q;;;;+2;;;;;;/p-2
InChIKeyUMYYPHHZOWABRJ-UHFFFAOYSA-L
XLogP-8.21
TPSA430.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.12
LogP ≤ 5-8.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+)
CID 134817533
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium
CID 134817536
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium
CID 134817537
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+)
CID 134817538
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium
CID 134817539
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4-diaza-7-azanidacyclonon-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+)
CID 135567441
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium
CID 138403149
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4-diaza-7-azanidacyclonon-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+)
CID 138403150
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+)
CID 155289233
12-Oxidanyl-9,11$l^{3}-dioxa-1$l^{4},19$l^{4},22,27$l^{4},28$l^{4}-pentaza-10$l^{6}-lutetaoctacyclo[17.5.2.1^{3,7}.1^{10,13}.0^{1,10}.0^{10,19}.0^{10,28}.0^{17,27}]octacosa-3,5,7(28),11,13,15,17(27)-heptaen-8-one
CID 164607221
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4-diaza-7-azanidacyclonon-1-yl]methyl]pyridine-2-carboxylic acid;lutetium(3+)
CID 164664479
pyridine-2,6-dicarboxylato-2,6-bis(hydroxymethyl)pyridine-nickel(II) monohydrate
CID 139045390

Frequently Asked Questions

What is the IUPAC name of copper;phenylazanium;bis(pyridine-2,6-dicarboxylate);hexahydrate?
The IUPAC name of copper;phenylazanium;bis(pyridine-2,6-dicarboxylate);hexahydrate (CID 139084359) is copper;phenylazanium;bis(pyridine-2,6-dicarboxylate);hexahydrate.
What is the SMILES notation for copper;phenylazanium;bis(pyridine-2,6-dicarboxylate);hexahydrate?
The canonical SMILES for copper;phenylazanium;bis(pyridine-2,6-dicarboxylate);hexahydrate is O.O.O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Cu+2].[NH3+]c1ccccc1.[NH3+]c1ccccc1.
What is the InChIKey of copper;phenylazanium;bis(pyridine-2,6-dicarboxylate);hexahydrate?
The InChIKey is UMYYPHHZOWABRJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H5NO4.2C6H7N.Cu.6H2O/c2*9-6(10)4-2-1-3-5(8-4)7(11)12;2*7-6-4-2-1-3-5-6;;;;;;;/h2*1-3H,(H,9,10)(H,11,12);2*1-5H,7H2;;6*1H2/q;;;;+2;;;;;;/p-2.
What are the key properties of copper;phenylazanium;bis(pyridine-2,6-dicarboxylate);hexahydrate?
copper;phenylazanium;bis(pyridine-2,6-dicarboxylate);hexahydrate has a molecular weight of 690.12 g/mol, XLogP of -8.21, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for copper;phenylazanium;bis(pyridine-2,6-dicarboxylate);hexahydrate is sourced from PubChem (CID 139084359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).