copper;bis(4-methylbenzoate);bis(pyridine-4-carboxamide);dihydrate

C28H30CuN4O8 — CID 139079434

IUPACcopper;bis(4-methylbenzoate);bis(pyridine-4-carboxamide);dihydrate
SMILESCc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1.O.O.[Cu+2]
InChIInChI=1S/2C8H8O2.2C6H6N2O.Cu.2H2O/c2*1-6-2-4-7(5-3-6)8(9)10;2*7-6(9)5-1-3-8-4-2-5;;;/h2*2-5H,1H3,(H,9,10);2*1-4H,(H2,7,9);;2*1H2/q;;;;+2;;/p-2
InChIKeyGTDUOQGBXXUXRA-UHFFFAOYSA-L
MW614.11 g/mol
LogP-0.57
Rot. Bonds4

About copper;bis(4-methylbenzoate);bis(pyridine-4-carboxamide);dihydrate

copper;bis(4-methylbenzoate);bis(pyridine-4-carboxamide);dihydrate (PubChem CID 139079434) has the molecular formula C28H30CuN4O8 and a molecular weight of 614.11 g/mol. Its IUPAC name is copper;bis(4-methylbenzoate);bis(pyridine-4-carboxamide);dihydrate.

Molecular Properties

Compound Namecopper;bis(4-methylbenzoate);bis(pyridine-4-carboxamide);dihydrate
PubChem CID139079434
Molecular FormulaC28H30CuN4O8
Molecular Weight614.11 g/mol
Exact Mass613.14
IUPAC Namecopper;bis(4-methylbenzoate);bis(pyridine-4-carboxamide);dihydrate
SMILESCc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1.O.O.[Cu+2]
InChIInChI=1S/2C8H8O2.2C6H6N2O.Cu.2H2O/c2*1-6-2-4-7(5-3-6)8(9)10;2*7-6(9)5-1-3-8-4-2-5;;;/h2*2-5H,1H3,(H,9,10);2*1-4H,(H2,7,9);;2*1H2/q;;;;+2;;/p-2
InChIKeyGTDUOQGBXXUXRA-UHFFFAOYSA-L
XLogP-0.57
TPSA255.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.11
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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lithium;pyridine-4-carboxylate;dihydrate
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propan-2-one;pyridine-4-carboxamide
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azanium 4-methylbenzoate
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mercury(2+);bis(4-methylbenzoate)
CID 22604467
tetrazinc;hexakis(4-methylbenzoate);oxygen(2-)
CID 139137478
copper;bis(4-methylpyridine);diacetate
CID 139057295
hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(pyridine-4-carboxylate);hexakis(titanium(4+));toluene
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pyridine;pyridine-4-carboxamide
CID 70513287

Frequently Asked Questions

What is the IUPAC name of copper;bis(4-methylbenzoate);bis(pyridine-4-carboxamide);dihydrate?
The IUPAC name of copper;bis(4-methylbenzoate);bis(pyridine-4-carboxamide);dihydrate (CID 139079434) is copper;bis(4-methylbenzoate);bis(pyridine-4-carboxamide);dihydrate.
What is the SMILES notation for copper;bis(4-methylbenzoate);bis(pyridine-4-carboxamide);dihydrate?
The canonical SMILES for copper;bis(4-methylbenzoate);bis(pyridine-4-carboxamide);dihydrate is Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1.O.O.[Cu+2].
What is the InChIKey of copper;bis(4-methylbenzoate);bis(pyridine-4-carboxamide);dihydrate?
The InChIKey is GTDUOQGBXXUXRA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H8O2.2C6H6N2O.Cu.2H2O/c2*1-6-2-4-7(5-3-6)8(9)10;2*7-6(9)5-1-3-8-4-2-5;;;/h2*2-5H,1H3,(H,9,10);2*1-4H,(H2,7,9);;2*1H2/q;;;;+2;;/p-2.
What are the key properties of copper;bis(4-methylbenzoate);bis(pyridine-4-carboxamide);dihydrate?
copper;bis(4-methylbenzoate);bis(pyridine-4-carboxamide);dihydrate has a molecular weight of 614.11 g/mol, XLogP of -0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(4-methylbenzoate);bis(pyridine-4-carboxamide);dihydrate is sourced from PubChem (CID 139079434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).