bis(6-(6-carboxy-2-pyridinyl)pyridine-2-carboxylate);nickel(2+);tetrahydrate

C24H22N4NiO12 — CID 139076190

IUPACbis(6-(6-carboxy-2-pyridinyl)pyridine-2-carboxylate);nickel(2+);tetrahydrate
SMILESO.O.O.O.O=C([O-])c1cccc(-c2cccc(C(=O)O)n2)n1.O=C([O-])c1cccc(-c2cccc(C(=O)O)n2)n1.[Ni+2]
InChIInChI=1S/2C12H8N2O4.Ni.4H2O/c2*15-11(16)9-5-1-3-7(13-9)8-4-2-6-10(14-8)12(17)18;;;;;/h2*1-6H,(H,15,16)(H,17,18);;4*1H2/q;;+2;;;;/p-2
InChIKeyILALZFBGOPFIPC-UHFFFAOYSA-L
MW617.15 g/mol
LogP-2.89
Rot. Bonds6

About bis(6-(6-carboxy-2-pyridinyl)pyridine-2-carboxylate);nickel(2+);tetrahydrate

bis(6-(6-carboxy-2-pyridinyl)pyridine-2-carboxylate);nickel(2+);tetrahydrate (PubChem CID 139076190) has the molecular formula C24H22N4NiO12 and a molecular weight of 617.15 g/mol. Its IUPAC name is bis(6-(6-carboxy-2-pyridinyl)pyridine-2-carboxylate);nickel(2+);tetrahydrate.

Molecular Properties

Compound Namebis(6-(6-carboxy-2-pyridinyl)pyridine-2-carboxylate);nickel(2+);tetrahydrate
PubChem CID139076190
Molecular FormulaC24H22N4NiO12
Molecular Weight617.15 g/mol
Exact Mass616.06
IUPAC Namebis(6-(6-carboxy-2-pyridinyl)pyridine-2-carboxylate);nickel(2+);tetrahydrate
SMILESO.O.O.O.O=C([O-])c1cccc(-c2cccc(C(=O)O)n2)n1.O=C([O-])c1cccc(-c2cccc(C(=O)O)n2)n1.[Ni+2]
InChIInChI=1S/2C12H8N2O4.Ni.4H2O/c2*15-11(16)9-5-1-3-7(13-9)8-4-2-6-10(14-8)12(17)18;;;;;/h2*1-6H,(H,15,16)(H,17,18);;4*1H2/q;;+2;;;;/p-2
InChIKeyILALZFBGOPFIPC-UHFFFAOYSA-L
XLogP-2.89
TPSA332.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.15
LogP ≤ 5-2.89
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]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium
CID 135567231
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-diaza-7-azanidacyclonon-1-yl]methyl]pyridine-2-carboxylic acid;terbium
CID 138455183
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

Frequently Asked Questions

What is the IUPAC name of bis(6-(6-carboxy-2-pyridinyl)pyridine-2-carboxylate);nickel(2+);tetrahydrate?
The IUPAC name of bis(6-(6-carboxy-2-pyridinyl)pyridine-2-carboxylate);nickel(2+);tetrahydrate (CID 139076190) is bis(6-(6-carboxy-2-pyridinyl)pyridine-2-carboxylate);nickel(2+);tetrahydrate.
What is the SMILES notation for bis(6-(6-carboxy-2-pyridinyl)pyridine-2-carboxylate);nickel(2+);tetrahydrate?
The canonical SMILES for bis(6-(6-carboxy-2-pyridinyl)pyridine-2-carboxylate);nickel(2+);tetrahydrate is O.O.O.O.O=C([O-])c1cccc(-c2cccc(C(=O)O)n2)n1.O=C([O-])c1cccc(-c2cccc(C(=O)O)n2)n1.[Ni+2].
What is the InChIKey of bis(6-(6-carboxy-2-pyridinyl)pyridine-2-carboxylate);nickel(2+);tetrahydrate?
The InChIKey is ILALZFBGOPFIPC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H8N2O4.Ni.4H2O/c2*15-11(16)9-5-1-3-7(13-9)8-4-2-6-10(14-8)12(17)18;;;;;/h2*1-6H,(H,15,16)(H,17,18);;4*1H2/q;;+2;;;;/p-2.
What are the key properties of bis(6-(6-carboxy-2-pyridinyl)pyridine-2-carboxylate);nickel(2+);tetrahydrate?
bis(6-(6-carboxy-2-pyridinyl)pyridine-2-carboxylate);nickel(2+);tetrahydrate has a molecular weight of 617.15 g/mol, XLogP of -2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-(6-carboxy-2-pyridinyl)pyridine-2-carboxylate);nickel(2+);tetrahydrate is sourced from PubChem (CID 139076190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).