copper;bis(N,N-diethylpyridine-3-carboxamide);dibenzoate

C34H38CuN4O6 — CID 139055182

IUPACcopper;bis(N,N-diethylpyridine-3-carboxamide);dibenzoate
SMILESCCN(CC)C(=O)c1cccnc1.CCN(CC)C(=O)c1cccnc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Cu+2]
InChIInChI=1S/2C10H14N2O.2C7H6O2.Cu/c2*1-3-12(4-2)10(13)9-6-5-7-11-8-9;2*8-7(9)6-4-2-1-3-5-6;/h2*5-8H,3-4H2,1-2H3;2*1-5H,(H,8,9);/q;;;;+2/p-2
InChIKeyYAGWMTYSMIKMJH-UHFFFAOYSA-L
MW662.25 g/mol
LogP3.22
Rot. Bonds8

About copper;bis(N,N-diethylpyridine-3-carboxamide);dibenzoate

copper;bis(N,N-diethylpyridine-3-carboxamide);dibenzoate (PubChem CID 139055182) has the molecular formula C34H38CuN4O6 and a molecular weight of 662.25 g/mol. Its IUPAC name is copper;bis(N,N-diethylpyridine-3-carboxamide);dibenzoate.

Molecular Properties

Compound Namecopper;bis(N,N-diethylpyridine-3-carboxamide);dibenzoate
PubChem CID139055182
Molecular FormulaC34H38CuN4O6
Molecular Weight662.25 g/mol
Exact Mass661.21
IUPAC Namecopper;bis(N,N-diethylpyridine-3-carboxamide);dibenzoate
SMILESCCN(CC)C(=O)c1cccnc1.CCN(CC)C(=O)c1cccnc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Cu+2]
InChIInChI=1S/2C10H14N2O.2C7H6O2.Cu/c2*1-3-12(4-2)10(13)9-6-5-7-11-8-9;2*8-7(9)6-4-2-1-3-5-6;/h2*5-8H,3-4H2,1-2H3;2*1-5H,(H,8,9);/q;;;;+2/p-2
InChIKeyYAGWMTYSMIKMJH-UHFFFAOYSA-L
XLogP3.22
TPSA146.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.25
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Methyl 2-{[[(1-cyclohexyl-3-piperidinyl)methyl](3-pyridinylmethyl)amino]carbonyl}benzoate
CID 24791404
Nicohexonium
CID 199748
Copper(2+) benzoate--3-(1-methylpyrrolidin-2-yl)pyridine (1/2/1)
CID 3048881
Ethyl 3-{2-methyl-5-oxo-6-[(pyridin-3-YL)methyl]-5,6-dihydro-1,6-naphthyridine-3-amido}benzoate
CID 16026889
Methyl 4-[bis(pyridine-3-carbonylamino)methyl]benzoate
CID 2496100
methyl 4-[(E,4R)-4-methyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
CID 5459604
methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-yl-5-(pyridin-3-ylmethylamino)pent-2-enyl]benzoate
CID 5459606
US10239838, Example 14
CID 121413921
3-Pyridinecarboxylic acid, 2-((phenylmethyl)(3-pyridinylcarbonyl)amino)ethyl ester
CID 3052987
Methyl 4-[3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]benzoate
CID 51103846
1-Hexadecylpyridin-1-ium benzoate
CID 67121024
(4-((Benzyloxy)methyl)piperidin-1-yl)(pyridin-3-yl)methanone
CID 49677793

Frequently Asked Questions

What is the IUPAC name of copper;bis(N,N-diethylpyridine-3-carboxamide);dibenzoate?
The IUPAC name of copper;bis(N,N-diethylpyridine-3-carboxamide);dibenzoate (CID 139055182) is copper;bis(N,N-diethylpyridine-3-carboxamide);dibenzoate.
What is the SMILES notation for copper;bis(N,N-diethylpyridine-3-carboxamide);dibenzoate?
The canonical SMILES for copper;bis(N,N-diethylpyridine-3-carboxamide);dibenzoate is CCN(CC)C(=O)c1cccnc1.CCN(CC)C(=O)c1cccnc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Cu+2].
What is the InChIKey of copper;bis(N,N-diethylpyridine-3-carboxamide);dibenzoate?
The InChIKey is YAGWMTYSMIKMJH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H14N2O.2C7H6O2.Cu/c2*1-3-12(4-2)10(13)9-6-5-7-11-8-9;2*8-7(9)6-4-2-1-3-5-6;/h2*5-8H,3-4H2,1-2H3;2*1-5H,(H,8,9);/q;;;;+2/p-2.
What are the key properties of copper;bis(N,N-diethylpyridine-3-carboxamide);dibenzoate?
copper;bis(N,N-diethylpyridine-3-carboxamide);dibenzoate has a molecular weight of 662.25 g/mol, XLogP of 3.22, 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);dibenzoate is sourced from PubChem (CID 139055182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).