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

C52H56N4O10Zn2 — CID 139078708

IUPACdizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrakis(4-methylbenzoate)
SMILESCCN(CC)C(=O)c1cccnc1.CCN(CC)C(=O)c1cccnc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.[Zn+2].[Zn+2]
InChIInChI=1S/2C10H14N2O.4C8H8O2.2Zn/c2*1-3-12(4-2)10(13)9-6-5-7-11-8-9;4*1-6-2-4-7(5-3-6)8(9)10;;/h2*5-8H,3-4H2,1-2H3;4*2-5H,1H3,(H,9,10);;/q;;;;;;2*+2/p-4
InChIKeyZERPXRNSGHLIPJ-UHFFFAOYSA-J
MW1027.82 g/mol
LogP4.56
Rot. Bonds10

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

dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrakis(4-methylbenzoate) (PubChem CID 139078708) has the molecular formula C52H56N4O10Zn2 and a molecular weight of 1027.82 g/mol. Its IUPAC name is dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrakis(4-methylbenzoate).

Molecular Properties

Compound Namedizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrakis(4-methylbenzoate)
PubChem CID139078708
Molecular FormulaC52H56N4O10Zn2
Molecular Weight1027.82 g/mol
Exact Mass1024.26
IUPAC Namedizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrakis(4-methylbenzoate)
SMILESCCN(CC)C(=O)c1cccnc1.CCN(CC)C(=O)c1cccnc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.[Zn+2].[Zn+2]
InChIInChI=1S/2C10H14N2O.4C8H8O2.2Zn/c2*1-3-12(4-2)10(13)9-6-5-7-11-8-9;4*1-6-2-4-7(5-3-6)8(9)10;;/h2*5-8H,3-4H2,1-2H3;4*2-5H,1H3,(H,9,10);;/q;;;;;;2*+2/p-4
InChIKeyZERPXRNSGHLIPJ-UHFFFAOYSA-J
XLogP4.56
TPSA226.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.82
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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
4-[(8aS)-2-[5-[(8aS)-6-(4-carboxyphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]pyridine-3-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
CID 134816357
[Tris(4-methylphenyl)-(pyridine-3-carbonyloxy)-lambda5-stibanyl] pyridine-3-carboxylate
CID 16696458
dizinc;bis(4-[(E)-2-phenylethenyl]pyridine);tetrabenzoate
CID 139048284
dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrakis(4-hydroxybenzoate);dihydrate
CID 139054885
bis[(benzoato-O,O')bis(nicotinamide-N)]copper(II)
CID 139054914
copper;bis(N,N-diethylpyridine-3-carboxamide);dibenzoate
CID 139055182
copper;bis(N,N-diethylpyridine-3-carboxamide);bis(4-nitrobenzoate);dihydrate
CID 139055588
Tetrakis(mu-benzoato-kappa^2^O:O)bis{[4-(dimethylamino)pyridine-kappaN^1^]copper(II)}
CID 139060226
Dicopper;bis(3-methylpyridine);tetrabenzoate
CID 139063115
dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrabenzoate
CID 139065170

Frequently Asked Questions

What is the IUPAC name of dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrakis(4-methylbenzoate)?
The IUPAC name of dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrakis(4-methylbenzoate) (CID 139078708) is dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrakis(4-methylbenzoate).
What is the SMILES notation for dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrakis(4-methylbenzoate)?
The canonical SMILES for dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrakis(4-methylbenzoate) is CCN(CC)C(=O)c1cccnc1.CCN(CC)C(=O)c1cccnc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.[Zn+2].[Zn+2].
What is the InChIKey of dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrakis(4-methylbenzoate)?
The InChIKey is ZERPXRNSGHLIPJ-UHFFFAOYSA-J. The full InChI is InChI=1S/2C10H14N2O.4C8H8O2.2Zn/c2*1-3-12(4-2)10(13)9-6-5-7-11-8-9;4*1-6-2-4-7(5-3-6)8(9)10;;/h2*5-8H,3-4H2,1-2H3;4*2-5H,1H3,(H,9,10);;/q;;;;;;2*+2/p-4.
What are the key properties of dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrakis(4-methylbenzoate)?
dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrakis(4-methylbenzoate) has a molecular weight of 1027.82 g/mol, XLogP of 4.56, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrakis(4-methylbenzoate) is sourced from PubChem (CID 139078708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).