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

C34H40CuN6O12 — CID 139055588

IUPACcopper;bis(N,N-diethylpyridine-3-carboxamide);bis(4-nitrobenzoate);dihydrate
SMILESCCN(CC)C(=O)c1cccnc1.CCN(CC)C(=O)c1cccnc1.O.O.O=C([O-])c1ccc([N+](=O)[O-])cc1.O=C([O-])c1ccc([N+](=O)[O-])cc1.[Cu+2]
InChIInChI=1S/2C10H14N2O.2C7H5NO4.Cu.2H2O/c2*1-3-12(4-2)10(13)9-6-5-7-11-8-9;2*9-7(10)5-1-3-6(4-2-5)8(11)12;;;/h2*5-8H,3-4H2,1-2H3;2*1-4H,(H,9,10);;2*1H2/q;;;;+2;;/p-2
InChIKeyPKSNSJHJWPULCB-UHFFFAOYSA-L
MW788.27 g/mol
LogP1.39
Rot. Bonds10

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

copper;bis(N,N-diethylpyridine-3-carboxamide);bis(4-nitrobenzoate);dihydrate (PubChem CID 139055588) has the molecular formula C34H40CuN6O12 and a molecular weight of 788.27 g/mol. Its IUPAC name is copper;bis(N,N-diethylpyridine-3-carboxamide);bis(4-nitrobenzoate);dihydrate.

Molecular Properties

Compound Namecopper;bis(N,N-diethylpyridine-3-carboxamide);bis(4-nitrobenzoate);dihydrate
PubChem CID139055588
Molecular FormulaC34H40CuN6O12
Molecular Weight788.27 g/mol
Exact Mass787.20
IUPAC Namecopper;bis(N,N-diethylpyridine-3-carboxamide);bis(4-nitrobenzoate);dihydrate
SMILESCCN(CC)C(=O)c1cccnc1.CCN(CC)C(=O)c1cccnc1.O.O.O=C([O-])c1ccc([N+](=O)[O-])cc1.O=C([O-])c1ccc([N+](=O)[O-])cc1.[Cu+2]
InChIInChI=1S/2C10H14N2O.2C7H5NO4.Cu.2H2O/c2*1-3-12(4-2)10(13)9-6-5-7-11-8-9;2*9-7(10)5-1-3-6(4-2-5)8(11)12;;;/h2*5-8H,3-4H2,1-2H3;2*1-4H,(H,9,10);;2*1H2/q;;;;+2;;/p-2
InChIKeyPKSNSJHJWPULCB-UHFFFAOYSA-L
XLogP1.39
TPSA295.94 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.27
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of copper;bis(N,N-diethylpyridine-3-carboxamide);bis(4-nitrobenzoate);dihydrate?
The IUPAC name of copper;bis(N,N-diethylpyridine-3-carboxamide);bis(4-nitrobenzoate);dihydrate (CID 139055588) is copper;bis(N,N-diethylpyridine-3-carboxamide);bis(4-nitrobenzoate);dihydrate.
What is the SMILES notation for copper;bis(N,N-diethylpyridine-3-carboxamide);bis(4-nitrobenzoate);dihydrate?
The canonical SMILES for copper;bis(N,N-diethylpyridine-3-carboxamide);bis(4-nitrobenzoate);dihydrate is CCN(CC)C(=O)c1cccnc1.CCN(CC)C(=O)c1cccnc1.O.O.O=C([O-])c1ccc([N+](=O)[O-])cc1.O=C([O-])c1ccc([N+](=O)[O-])cc1.[Cu+2].
What is the InChIKey of copper;bis(N,N-diethylpyridine-3-carboxamide);bis(4-nitrobenzoate);dihydrate?
The InChIKey is PKSNSJHJWPULCB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H14N2O.2C7H5NO4.Cu.2H2O/c2*1-3-12(4-2)10(13)9-6-5-7-11-8-9;2*9-7(10)5-1-3-6(4-2-5)8(11)12;;;/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-nitrobenzoate);dihydrate?
copper;bis(N,N-diethylpyridine-3-carboxamide);bis(4-nitrobenzoate);dihydrate has a molecular weight of 788.27 g/mol, XLogP of 1.39, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(N,N-diethylpyridine-3-carboxamide);bis(4-nitrobenzoate);dihydrate is sourced from PubChem (CID 139055588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).