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

C18H26CuN4O12 — CID 139070228

IUPACcopper;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.[Cu+2]
InChIInChI=1S/2C7H5NO4.C4H10N2.Cu.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
InChIKeyQRSATFSRLOCNCI-UHFFFAOYSA-L
MW553.97 g/mol
LogP-10.56
Rot. Bonds4

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

copper;piperazine-1,4-diium;bis(pyridine-2,6-dicarboxylate);tetrahydrate (PubChem CID 139070228) has the molecular formula C18H26CuN4O12 and a molecular weight of 553.97 g/mol. Its IUPAC name is copper;piperazine-1,4-diium;bis(pyridine-2,6-dicarboxylate);tetrahydrate.

Molecular Properties

Compound Namecopper;piperazine-1,4-diium;bis(pyridine-2,6-dicarboxylate);tetrahydrate
PubChem CID139070228
Molecular FormulaC18H26CuN4O12
Molecular Weight553.97 g/mol
Exact Mass553.08
IUPAC Namecopper;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.[Cu+2]
InChIInChI=1S/2C7H5NO4.C4H10N2.Cu.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
InChIKeyQRSATFSRLOCNCI-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 ≤ 500553.97
LogP ≤ 5-10.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

6-[[2-[(6-Carboxy-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylic acid
CID 58567052
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid
CID 129269229
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 copper;piperazine-1,4-diium;bis(pyridine-2,6-dicarboxylate);tetrahydrate?
The IUPAC name of copper;piperazine-1,4-diium;bis(pyridine-2,6-dicarboxylate);tetrahydrate (CID 139070228) is copper;piperazine-1,4-diium;bis(pyridine-2,6-dicarboxylate);tetrahydrate.
What is the SMILES notation for copper;piperazine-1,4-diium;bis(pyridine-2,6-dicarboxylate);tetrahydrate?
The canonical SMILES for copper;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.[Cu+2].
What is the InChIKey of copper;piperazine-1,4-diium;bis(pyridine-2,6-dicarboxylate);tetrahydrate?
The InChIKey is QRSATFSRLOCNCI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H5NO4.C4H10N2.Cu.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 copper;piperazine-1,4-diium;bis(pyridine-2,6-dicarboxylate);tetrahydrate?
copper;piperazine-1,4-diium;bis(pyridine-2,6-dicarboxylate);tetrahydrate has a molecular weight of 553.97 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 copper;piperazine-1,4-diium;bis(pyridine-2,6-dicarboxylate);tetrahydrate is sourced from PubChem (CID 139070228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).