nickel(2+);piperazine-1,4-diium;bis(pyridine-2,6-dicarboxylate);tetrahydrate

C18H26N4NiO12 — CID 139072196

IUPACnickel(2+);piperazine-1,4-diium;bis(pyridine-2,6-dicarboxylate);tetrahydrate
SMILESC1C[NH2+]CC[NH2+]1.O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Ni+2]
InChIInChI=1S/2C7H5NO4.C4H10N2.Ni.4H2O/c2*9-6(10)4-2-1-3-5(8-4)7(11)12;1-2-6-4-3-5-1;;;;;/h2*1-3H,(H,9,10)(H,11,12);5-6H,1-4H2;;4*1H2/q;;;+2;;;;/p-2
InChIKeyVSEVMMAZOOPLTR-UHFFFAOYSA-L
MW549.12 g/mol
LogP-10.56
Rot. Bonds4

About nickel(2+);piperazine-1,4-diium;bis(pyridine-2,6-dicarboxylate);tetrahydrate

nickel(2+);piperazine-1,4-diium;bis(pyridine-2,6-dicarboxylate);tetrahydrate (PubChem CID 139072196) has the molecular formula C18H26N4NiO12 and a molecular weight of 549.12 g/mol. Its IUPAC name is nickel(2+);piperazine-1,4-diium;bis(pyridine-2,6-dicarboxylate);tetrahydrate.

Molecular Properties

Compound Namenickel(2+);piperazine-1,4-diium;bis(pyridine-2,6-dicarboxylate);tetrahydrate
PubChem CID139072196
Molecular FormulaC18H26N4NiO12
Molecular Weight549.12 g/mol
Exact Mass548.09
IUPAC Namenickel(2+);piperazine-1,4-diium;bis(pyridine-2,6-dicarboxylate);tetrahydrate
SMILESC1C[NH2+]CC[NH2+]1.O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Ni+2]
InChIInChI=1S/2C7H5NO4.C4H10N2.Ni.4H2O/c2*9-6(10)4-2-1-3-5(8-4)7(11)12;1-2-6-4-3-5-1;;;;;/h2*1-3H,(H,9,10)(H,11,12);5-6H,1-4H2;;4*1H2/q;;;+2;;;;/p-2
InChIKeyVSEVMMAZOOPLTR-UHFFFAOYSA-L
XLogP-10.56
TPSA345.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.12
LogP ≤ 5-10.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

Bis(6-[6-carboxylato-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxylate);terbium(3+);triethylazanium
CID 139159726
Erbium(3+);tris(pyridine-2,6-dicarboxylate);pentakis(triethylazanium);bis(trifluoromethanesulfonate)
CID 168343990
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-(Dihydroxymethyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(4+)
CID 134817534
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-(Dihydroxymethyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+)
CID 134817542
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium
CID 135567230
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium
CID 135567231
6-[[4-[[6-(Dihydroxymethyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+)
CID 135567436

Frequently Asked Questions

What is the IUPAC name of nickel(2+);piperazine-1,4-diium;bis(pyridine-2,6-dicarboxylate);tetrahydrate?
The IUPAC name of nickel(2+);piperazine-1,4-diium;bis(pyridine-2,6-dicarboxylate);tetrahydrate (CID 139072196) is nickel(2+);piperazine-1,4-diium;bis(pyridine-2,6-dicarboxylate);tetrahydrate.
What is the SMILES notation for nickel(2+);piperazine-1,4-diium;bis(pyridine-2,6-dicarboxylate);tetrahydrate?
The canonical SMILES for nickel(2+);piperazine-1,4-diium;bis(pyridine-2,6-dicarboxylate);tetrahydrate is C1C[NH2+]CC[NH2+]1.O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Ni+2].
What is the InChIKey of nickel(2+);piperazine-1,4-diium;bis(pyridine-2,6-dicarboxylate);tetrahydrate?
The InChIKey is VSEVMMAZOOPLTR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H5NO4.C4H10N2.Ni.4H2O/c2*9-6(10)4-2-1-3-5(8-4)7(11)12;1-2-6-4-3-5-1;;;;;/h2*1-3H,(H,9,10)(H,11,12);5-6H,1-4H2;;4*1H2/q;;;+2;;;;/p-2.
What are the key properties of nickel(2+);piperazine-1,4-diium;bis(pyridine-2,6-dicarboxylate);tetrahydrate?
nickel(2+);piperazine-1,4-diium;bis(pyridine-2,6-dicarboxylate);tetrahydrate has a molecular weight of 549.12 g/mol, XLogP of -10.56, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);piperazine-1,4-diium;bis(pyridine-2,6-dicarboxylate);tetrahydrate is sourced from PubChem (CID 139072196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).