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

C48H52N4O16Zn2 — CID 139054885

IUPACdizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrakis(4-hydroxybenzoate);dihydrate
SMILESCCN(CC)C(=O)c1cccnc1.CCN(CC)C(=O)c1cccnc1.O.O.O=C([O-])c1ccc(O)cc1.O=C([O-])c1ccc(O)cc1.O=C([O-])c1ccc(O)cc1.O=C([O-])c1ccc(O)cc1.[Zn+2].[Zn+2]
InChIInChI=1S/2C10H14N2O.4C7H6O3.2H2O.2Zn/c2*1-3-12(4-2)10(13)9-6-5-7-11-8-9;4*8-6-3-1-5(2-4-6)7(9)10;;;;/h2*5-8H,3-4H2,1-2H3;4*1-4,8H,(H,9,10);2*1H2;;/q;;;;;;;;2*+2/p-4
InChIKeyHCKJTMAFGAISPC-UHFFFAOYSA-J
MW1071.74 g/mol
LogP0.50
Rot. Bonds10

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

dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrakis(4-hydroxybenzoate);dihydrate (PubChem CID 139054885) has the molecular formula C48H52N4O16Zn2 and a molecular weight of 1071.74 g/mol. Its IUPAC name is dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrakis(4-hydroxybenzoate);dihydrate.

Molecular Properties

Compound Namedizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrakis(4-hydroxybenzoate);dihydrate
PubChem CID139054885
Molecular FormulaC48H52N4O16Zn2
Molecular Weight1071.74 g/mol
Exact Mass1068.20
IUPAC Namedizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrakis(4-hydroxybenzoate);dihydrate
SMILESCCN(CC)C(=O)c1cccnc1.CCN(CC)C(=O)c1cccnc1.O.O.O=C([O-])c1ccc(O)cc1.O=C([O-])c1ccc(O)cc1.O=C([O-])c1ccc(O)cc1.O=C([O-])c1ccc(O)cc1.[Zn+2].[Zn+2]
InChIInChI=1S/2C10H14N2O.4C7H6O3.2H2O.2Zn/c2*1-3-12(4-2)10(13)9-6-5-7-11-8-9;4*8-6-3-1-5(2-4-6)7(9)10;;;;/h2*5-8H,3-4H2,1-2H3;4*1-4,8H,(H,9,10);2*1H2;;/q;;;;;;;;2*+2/p-4
InChIKeyHCKJTMAFGAISPC-UHFFFAOYSA-J
XLogP0.50
TPSA370.84 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.74
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]-4-pentyl-N-[(4-pyridin-3-ylphenyl)methyl]benzamide
CID 10302679
Niacinamide 4-hydroxybenzoate
CID 91936866
copper;bis(N,N-diethylpyridine-3-carboxamide);dibenzoate
CID 139055182
bis(salicylato)bis(nicotinamide)copper(II)
CID 139055713
trans-diaquabis(nicotinamide-N)bis(salicylato-O)copper(II)
CID 139056414
trans-Diaquabis(3-hydroxybenzoato-kappaO^1^)bis(nicotinamide-kappaN^1^)copper(II)
CID 139060259
dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrabenzoate
CID 139065170
ZINC;bis(4-hydroxybenzoate);bis(pyridine-3-carboxamide)
CID 139065398
Tetrakis(mu-4-methylbenzoato-kappa^2^O:O')bis[(N,N-diethylnicotinamide-kappaN^1^)zinc(II)]
CID 139078708
Bis(4-methoxybenzoato)-kappa^2^O,O';kappaO-bis(nicotinamide-kappaN^1^)zinc(II)
CID 139079980
Bis(4-hydroxybenzoato-kappa^2^O,O')bis(pyridine-kappaN)copper(II)
CID 139081488
Diaquabis(N,N'-diethylnicotinamide-kappaN^1^)bis(4-fluorobenzoato-kappaO)copper(II)
CID 139081617

Frequently Asked Questions

What is the IUPAC name of dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrakis(4-hydroxybenzoate);dihydrate?
The IUPAC name of dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrakis(4-hydroxybenzoate);dihydrate (CID 139054885) is dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrakis(4-hydroxybenzoate);dihydrate.
What is the SMILES notation for dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrakis(4-hydroxybenzoate);dihydrate?
The canonical SMILES for dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrakis(4-hydroxybenzoate);dihydrate is CCN(CC)C(=O)c1cccnc1.CCN(CC)C(=O)c1cccnc1.O.O.O=C([O-])c1ccc(O)cc1.O=C([O-])c1ccc(O)cc1.O=C([O-])c1ccc(O)cc1.O=C([O-])c1ccc(O)cc1.[Zn+2].[Zn+2].
What is the InChIKey of dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrakis(4-hydroxybenzoate);dihydrate?
The InChIKey is HCKJTMAFGAISPC-UHFFFAOYSA-J. The full InChI is InChI=1S/2C10H14N2O.4C7H6O3.2H2O.2Zn/c2*1-3-12(4-2)10(13)9-6-5-7-11-8-9;4*8-6-3-1-5(2-4-6)7(9)10;;;;/h2*5-8H,3-4H2,1-2H3;4*1-4,8H,(H,9,10);2*1H2;;/q;;;;;;;;2*+2/p-4.
What are the key properties of dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrakis(4-hydroxybenzoate);dihydrate?
dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrakis(4-hydroxybenzoate);dihydrate has a molecular weight of 1071.74 g/mol, XLogP of 0.50, 10 rotatable bonds, 4 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-hydroxybenzoate);dihydrate is sourced from PubChem (CID 139054885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).