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

C64H84N8O10Zn2 — CID 139076970

IUPACdizinc;tetrakis(4-(diethylamino)benzoate);bis(N,N-diethylpyridine-3-carboxamide)
SMILESCCN(CC)C(=O)c1cccnc1.CCN(CC)C(=O)c1cccnc1.CCN(CC)c1ccc(C(=O)[O-])cc1.CCN(CC)c1ccc(C(=O)[O-])cc1.CCN(CC)c1ccc(C(=O)[O-])cc1.CCN(CC)c1ccc(C(=O)[O-])cc1.[Zn+2].[Zn+2]
InChIInChI=1S/4C11H15NO2.2C10H14N2O.2Zn/c4*1-3-12(4-2)10-7-5-9(6-8-10)11(13)14;2*1-3-12(4-2)10(13)9-6-5-7-11-8-9;;/h4*5-8H,3-4H2,1-2H3,(H,13,14);2*5-8H,3-4H2,1-2H3;;/q;;;;;;2*+2/p-4
InChIKeyAWCPILWOPOOGRF-UHFFFAOYSA-J
MW1256.20 g/mol
LogP6.71
Rot. Bonds22

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

dizinc;tetrakis(4-(diethylamino)benzoate);bis(N,N-diethylpyridine-3-carboxamide) (PubChem CID 139076970) has the molecular formula C64H84N8O10Zn2 and a molecular weight of 1256.20 g/mol. Its IUPAC name is dizinc;tetrakis(4-(diethylamino)benzoate);bis(N,N-diethylpyridine-3-carboxamide).

Molecular Properties

Compound Namedizinc;tetrakis(4-(diethylamino)benzoate);bis(N,N-diethylpyridine-3-carboxamide)
PubChem CID139076970
Molecular FormulaC64H84N8O10Zn2
Molecular Weight1256.20 g/mol
Exact Mass1252.49
IUPAC Namedizinc;tetrakis(4-(diethylamino)benzoate);bis(N,N-diethylpyridine-3-carboxamide)
SMILESCCN(CC)C(=O)c1cccnc1.CCN(CC)C(=O)c1cccnc1.CCN(CC)c1ccc(C(=O)[O-])cc1.CCN(CC)c1ccc(C(=O)[O-])cc1.CCN(CC)c1ccc(C(=O)[O-])cc1.CCN(CC)c1ccc(C(=O)[O-])cc1.[Zn+2].[Zn+2]
InChIInChI=1S/4C11H15NO2.2C10H14N2O.2Zn/c4*1-3-12(4-2)10-7-5-9(6-8-10)11(13)14;2*1-3-12(4-2)10(13)9-6-5-7-11-8-9;;/h4*5-8H,3-4H2,1-2H3,(H,13,14);2*5-8H,3-4H2,1-2H3;;/q;;;;;;2*+2/p-4
InChIKeyAWCPILWOPOOGRF-UHFFFAOYSA-J
XLogP6.71
TPSA239.88 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001256.20
LogP ≤ 56.71
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;tetrakis(4-(diethylamino)benzoate);bis(N,N-diethylpyridine-3-carboxamide)?
The IUPAC name of dizinc;tetrakis(4-(diethylamino)benzoate);bis(N,N-diethylpyridine-3-carboxamide) (CID 139076970) is dizinc;tetrakis(4-(diethylamino)benzoate);bis(N,N-diethylpyridine-3-carboxamide).
What is the SMILES notation for dizinc;tetrakis(4-(diethylamino)benzoate);bis(N,N-diethylpyridine-3-carboxamide)?
The canonical SMILES for dizinc;tetrakis(4-(diethylamino)benzoate);bis(N,N-diethylpyridine-3-carboxamide) is CCN(CC)C(=O)c1cccnc1.CCN(CC)C(=O)c1cccnc1.CCN(CC)c1ccc(C(=O)[O-])cc1.CCN(CC)c1ccc(C(=O)[O-])cc1.CCN(CC)c1ccc(C(=O)[O-])cc1.CCN(CC)c1ccc(C(=O)[O-])cc1.[Zn+2].[Zn+2].
What is the InChIKey of dizinc;tetrakis(4-(diethylamino)benzoate);bis(N,N-diethylpyridine-3-carboxamide)?
The InChIKey is AWCPILWOPOOGRF-UHFFFAOYSA-J. The full InChI is InChI=1S/4C11H15NO2.2C10H14N2O.2Zn/c4*1-3-12(4-2)10-7-5-9(6-8-10)11(13)14;2*1-3-12(4-2)10(13)9-6-5-7-11-8-9;;/h4*5-8H,3-4H2,1-2H3,(H,13,14);2*5-8H,3-4H2,1-2H3;;/q;;;;;;2*+2/p-4.
What are the key properties of dizinc;tetrakis(4-(diethylamino)benzoate);bis(N,N-diethylpyridine-3-carboxamide)?
dizinc;tetrakis(4-(diethylamino)benzoate);bis(N,N-diethylpyridine-3-carboxamide) has a molecular weight of 1256.20 g/mol, XLogP of 6.71, 22 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;tetrakis(4-(diethylamino)benzoate);bis(N,N-diethylpyridine-3-carboxamide) is sourced from PubChem (CID 139076970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).