copper;bis(N,N-diethylpyridine-3-carboxamide);bis(4-fluorobenzoate);dihydrate

C34H40CuF2N4O8 — CID 139081617

IUPACcopper;bis(N,N-diethylpyridine-3-carboxamide);bis(4-fluorobenzoate);dihydrate
SMILESCCN(CC)C(=O)c1cccnc1.CCN(CC)C(=O)c1cccnc1.O.O.O=C([O-])c1ccc(F)cc1.O=C([O-])c1ccc(F)cc1.[Cu+2]
InChIInChI=1S/2C10H14N2O.2C7H5FO2.Cu.2H2O/c2*1-3-12(4-2)10(13)9-6-5-7-11-8-9;2*8-6-3-1-5(2-4-6)7(9)10;;;/h2*5-8H,3-4H2,1-2H3;2*1-4H,(H,9,10);;2*1H2/q;;;;+2;;/p-2
InChIKeyWWSSFKJBIKSJSR-UHFFFAOYSA-L
MW734.26 g/mol
LogP1.85
Rot. Bonds8

About copper;bis(N,N-diethylpyridine-3-carboxamide);bis(4-fluorobenzoate);dihydrate

copper;bis(N,N-diethylpyridine-3-carboxamide);bis(4-fluorobenzoate);dihydrate (PubChem CID 139081617) has the molecular formula C34H40CuF2N4O8 and a molecular weight of 734.26 g/mol. Its IUPAC name is copper;bis(N,N-diethylpyridine-3-carboxamide);bis(4-fluorobenzoate);dihydrate.

Molecular Properties

Compound Namecopper;bis(N,N-diethylpyridine-3-carboxamide);bis(4-fluorobenzoate);dihydrate
PubChem CID139081617
Molecular FormulaC34H40CuF2N4O8
Molecular Weight734.26 g/mol
Exact Mass733.21
IUPAC Namecopper;bis(N,N-diethylpyridine-3-carboxamide);bis(4-fluorobenzoate);dihydrate
SMILESCCN(CC)C(=O)c1cccnc1.CCN(CC)C(=O)c1cccnc1.O.O.O=C([O-])c1ccc(F)cc1.O=C([O-])c1ccc(F)cc1.[Cu+2]
InChIInChI=1S/2C10H14N2O.2C7H5FO2.Cu.2H2O/c2*1-3-12(4-2)10(13)9-6-5-7-11-8-9;2*8-6-3-1-5(2-4-6)7(9)10;;;/h2*5-8H,3-4H2,1-2H3;2*1-4H,(H,9,10);;2*1H2/q;;;;+2;;/p-2
InChIKeyWWSSFKJBIKSJSR-UHFFFAOYSA-L
XLogP1.85
TPSA209.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500734.26
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-fluorophenyl)-N-[[6-[1-(4-fluorophenyl)-1-hydroxyethyl]-3-pyridinyl]methyl]pyridine-3-carboxamide
CID 69189596
Methyl 4-[[4-[2-fluoro-1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
CID 134274018
Methyl 4-[[4-[3-fluoro-1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
CID 134274020
4-[4-[[Pyridin-3-ylmethyl-[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]benzoic acid
CID 139944004
methyl 4-fluoro-N-[2-[(3R)-1-(5-fluoropyridine-3-carbonyl)piperidin-3-yl]prop-2-enyl]benzenecarboximidate
CID 143331239
2-fluoro-N-[(3-fluoro-4-methylphenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide;(3-fluoro-4-methylphenyl)methanamine;2-fluoro-4-(trifluoromethyl)pyridine-3-carboxylic acid;methane
CID 160508365
[2-[[3-[1-[(2-Borono-5-fluorophenyl)methyl]-5-methoxycarbonylpyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]-4-fluorophenyl]boronic acid
CID 165153142
(3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) 4-fluorobenzoate
CID 175985130
(3-carbamoyl-N-(6-fluoropyridine-3-carbonyl)anilino) benzoate
CID 175985136
4-[(8aS)-2-[5-[(8aS)-6-(4-carboxyphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]pyridine-3-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
CID 134816357
[Tris(4-methylphenyl)-(pyridine-3-carbonyloxy)-lambda5-stibanyl] pyridine-3-carboxylate
CID 16696458
Hexadecylpyridinium bromide benzoate
CID 129705182

Frequently Asked Questions

What is the IUPAC name of copper;bis(N,N-diethylpyridine-3-carboxamide);bis(4-fluorobenzoate);dihydrate?
The IUPAC name of copper;bis(N,N-diethylpyridine-3-carboxamide);bis(4-fluorobenzoate);dihydrate (CID 139081617) is copper;bis(N,N-diethylpyridine-3-carboxamide);bis(4-fluorobenzoate);dihydrate.
What is the SMILES notation for copper;bis(N,N-diethylpyridine-3-carboxamide);bis(4-fluorobenzoate);dihydrate?
The canonical SMILES for copper;bis(N,N-diethylpyridine-3-carboxamide);bis(4-fluorobenzoate);dihydrate is CCN(CC)C(=O)c1cccnc1.CCN(CC)C(=O)c1cccnc1.O.O.O=C([O-])c1ccc(F)cc1.O=C([O-])c1ccc(F)cc1.[Cu+2].
What is the InChIKey of copper;bis(N,N-diethylpyridine-3-carboxamide);bis(4-fluorobenzoate);dihydrate?
The InChIKey is WWSSFKJBIKSJSR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H14N2O.2C7H5FO2.Cu.2H2O/c2*1-3-12(4-2)10(13)9-6-5-7-11-8-9;2*8-6-3-1-5(2-4-6)7(9)10;;;/h2*5-8H,3-4H2,1-2H3;2*1-4H,(H,9,10);;2*1H2/q;;;;+2;;/p-2.
What are the key properties of copper;bis(N,N-diethylpyridine-3-carboxamide);bis(4-fluorobenzoate);dihydrate?
copper;bis(N,N-diethylpyridine-3-carboxamide);bis(4-fluorobenzoate);dihydrate has a molecular weight of 734.26 g/mol, XLogP of 1.85, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(N,N-diethylpyridine-3-carboxamide);bis(4-fluorobenzoate);dihydrate is sourced from PubChem (CID 139081617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).