dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrakis(4-(dimethylamino)benzoate)

C56H68N8O10Zn2 — CID 139078046

IUPACdizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrakis(4-(dimethylamino)benzoate)
SMILESCCN(CC)C(=O)c1cccnc1.CCN(CC)C(=O)c1cccnc1.CN(C)c1ccc(C(=O)[O-])cc1.CN(C)c1ccc(C(=O)[O-])cc1.CN(C)c1ccc(C(=O)[O-])cc1.CN(C)c1ccc(C(=O)[O-])cc1.[Zn+2].[Zn+2]
InChIInChI=1S/2C10H14N2O.4C9H11NO2.2Zn/c2*1-3-12(4-2)10(13)9-6-5-7-11-8-9;4*1-10(2)8-5-3-7(4-6-8)9(11)12;;/h2*5-8H,3-4H2,1-2H3;4*3-6H,1-2H3,(H,11,12);;/q;;;;;;2*+2/p-4
InChIKeyXNYUFMWAXSDLIJ-UHFFFAOYSA-J
MW1143.99 g/mol
LogP3.59
Rot. Bonds14

About dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrakis(4-(dimethylamino)benzoate)

dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrakis(4-(dimethylamino)benzoate) (PubChem CID 139078046) has the molecular formula C56H68N8O10Zn2 and a molecular weight of 1143.99 g/mol. Its IUPAC name is dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrakis(4-(dimethylamino)benzoate).

Molecular Properties

Compound Namedizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrakis(4-(dimethylamino)benzoate)
PubChem CID139078046
Molecular FormulaC56H68N8O10Zn2
Molecular Weight1143.99 g/mol
Exact Mass1140.36
IUPAC Namedizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrakis(4-(dimethylamino)benzoate)
SMILESCCN(CC)C(=O)c1cccnc1.CCN(CC)C(=O)c1cccnc1.CN(C)c1ccc(C(=O)[O-])cc1.CN(C)c1ccc(C(=O)[O-])cc1.CN(C)c1ccc(C(=O)[O-])cc1.CN(C)c1ccc(C(=O)[O-])cc1.[Zn+2].[Zn+2]
InChIInChI=1S/2C10H14N2O.4C9H11NO2.2Zn/c2*1-3-12(4-2)10(13)9-6-5-7-11-8-9;4*1-10(2)8-5-3-7(4-6-8)9(11)12;;/h2*5-8H,3-4H2,1-2H3;4*3-6H,1-2H3,(H,11,12);;/q;;;;;;2*+2/p-4
InChIKeyXNYUFMWAXSDLIJ-UHFFFAOYSA-J
XLogP3.59
TPSA239.88 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001143.99
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrakis(4-(dimethylamino)benzoate)?
The IUPAC name of dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrakis(4-(dimethylamino)benzoate) (CID 139078046) is dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrakis(4-(dimethylamino)benzoate).
What is the SMILES notation for dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrakis(4-(dimethylamino)benzoate)?
The canonical SMILES for dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrakis(4-(dimethylamino)benzoate) is CCN(CC)C(=O)c1cccnc1.CCN(CC)C(=O)c1cccnc1.CN(C)c1ccc(C(=O)[O-])cc1.CN(C)c1ccc(C(=O)[O-])cc1.CN(C)c1ccc(C(=O)[O-])cc1.CN(C)c1ccc(C(=O)[O-])cc1.[Zn+2].[Zn+2].
What is the InChIKey of dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrakis(4-(dimethylamino)benzoate)?
The InChIKey is XNYUFMWAXSDLIJ-UHFFFAOYSA-J. The full InChI is InChI=1S/2C10H14N2O.4C9H11NO2.2Zn/c2*1-3-12(4-2)10(13)9-6-5-7-11-8-9;4*1-10(2)8-5-3-7(4-6-8)9(11)12;;/h2*5-8H,3-4H2,1-2H3;4*3-6H,1-2H3,(H,11,12);;/q;;;;;;2*+2/p-4.
What are the key properties of dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrakis(4-(dimethylamino)benzoate)?
dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrakis(4-(dimethylamino)benzoate) has a molecular weight of 1143.99 g/mol, XLogP of 3.59, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrakis(4-(dimethylamino)benzoate) is sourced from PubChem (CID 139078046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).