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

C38H50CuN4O8 — CID 139081299

IUPACcopper;bis(N,N-diethylpyridine-3-carboxamide);bis(4-ethylbenzoate);dihydrate
SMILESCCN(CC)C(=O)c1cccnc1.CCN(CC)C(=O)c1cccnc1.CCc1ccc(C(=O)[O-])cc1.CCc1ccc(C(=O)[O-])cc1.O.O.[Cu+2]
InChIInChI=1S/2C10H14N2O.2C9H10O2.Cu.2H2O/c2*1-3-12(4-2)10(13)9-6-5-7-11-8-9;2*1-2-7-3-5-8(6-4-7)9(10)11;;;/h2*5-8H,3-4H2,1-2H3;2*3-6H,2H2,1H3,(H,10,11);;2*1H2/q;;;;+2;;/p-2
InChIKeyAWDQLMQDXOCFJV-UHFFFAOYSA-L
MW754.38 g/mol
LogP2.70
Rot. Bonds10

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

copper;bis(N,N-diethylpyridine-3-carboxamide);bis(4-ethylbenzoate);dihydrate (PubChem CID 139081299) has the molecular formula C38H50CuN4O8 and a molecular weight of 754.38 g/mol. Its IUPAC name is copper;bis(N,N-diethylpyridine-3-carboxamide);bis(4-ethylbenzoate);dihydrate.

Molecular Properties

Compound Namecopper;bis(N,N-diethylpyridine-3-carboxamide);bis(4-ethylbenzoate);dihydrate
PubChem CID139081299
Molecular FormulaC38H50CuN4O8
Molecular Weight754.38 g/mol
Exact Mass753.29
IUPAC Namecopper;bis(N,N-diethylpyridine-3-carboxamide);bis(4-ethylbenzoate);dihydrate
SMILESCCN(CC)C(=O)c1cccnc1.CCN(CC)C(=O)c1cccnc1.CCc1ccc(C(=O)[O-])cc1.CCc1ccc(C(=O)[O-])cc1.O.O.[Cu+2]
InChIInChI=1S/2C10H14N2O.2C9H10O2.Cu.2H2O/c2*1-3-12(4-2)10(13)9-6-5-7-11-8-9;2*1-2-7-3-5-8(6-4-7)9(10)11;;;/h2*5-8H,3-4H2,1-2H3;2*3-6H,2H2,1H3,(H,10,11);;2*1H2/q;;;;+2;;/p-2
InChIKeyAWDQLMQDXOCFJV-UHFFFAOYSA-L
XLogP2.70
TPSA209.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500754.38
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of copper;bis(N,N-diethylpyridine-3-carboxamide);bis(4-ethylbenzoate);dihydrate?
The IUPAC name of copper;bis(N,N-diethylpyridine-3-carboxamide);bis(4-ethylbenzoate);dihydrate (CID 139081299) is copper;bis(N,N-diethylpyridine-3-carboxamide);bis(4-ethylbenzoate);dihydrate.
What is the SMILES notation for copper;bis(N,N-diethylpyridine-3-carboxamide);bis(4-ethylbenzoate);dihydrate?
The canonical SMILES for copper;bis(N,N-diethylpyridine-3-carboxamide);bis(4-ethylbenzoate);dihydrate is CCN(CC)C(=O)c1cccnc1.CCN(CC)C(=O)c1cccnc1.CCc1ccc(C(=O)[O-])cc1.CCc1ccc(C(=O)[O-])cc1.O.O.[Cu+2].
What is the InChIKey of copper;bis(N,N-diethylpyridine-3-carboxamide);bis(4-ethylbenzoate);dihydrate?
The InChIKey is AWDQLMQDXOCFJV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H14N2O.2C9H10O2.Cu.2H2O/c2*1-3-12(4-2)10(13)9-6-5-7-11-8-9;2*1-2-7-3-5-8(6-4-7)9(10)11;;;/h2*5-8H,3-4H2,1-2H3;2*3-6H,2H2,1H3,(H,10,11);;2*1H2/q;;;;+2;;/p-2.
What are the key properties of copper;bis(N,N-diethylpyridine-3-carboxamide);bis(4-ethylbenzoate);dihydrate?
copper;bis(N,N-diethylpyridine-3-carboxamide);bis(4-ethylbenzoate);dihydrate has a molecular weight of 754.38 g/mol, XLogP of 2.70, 10 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-ethylbenzoate);dihydrate is sourced from PubChem (CID 139081299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).