dizinc;bis(2,4-ditert-butyl-6-[[2-(dimethylamino)ethyl-methylamino]methyl]phenolate);ethanolate

C44H80N4O4Zn2 — CID 139119727

IUPACdizinc;bis(2,4-ditert-butyl-6-[[2-(dimethylamino)ethyl-methylamino]methyl]phenolate);ethanolate
SMILESCC[O-].CC[O-].CN(C)CCN(C)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].CN(C)CCN(C)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].[Zn+2].[Zn+2]
InChIInChI=1S/2C20H36N2O.2C2H5O.2Zn/c2*1-19(2,3)16-12-15(14-22(9)11-10-21(7)8)18(23)17(13-16)20(4,5)6;2*1-2-3;;/h2*12-13,23H,10-11,14H2,1-9H3;2*2H2,1H3;;/q;;2*-1;2*+2/p-2
InChIKeyHMOQDXSUNLFADQ-UHFFFAOYSA-L
MW859.93 g/mol
LogP5.43
Rot. Bonds10

About dizinc;bis(2,4-ditert-butyl-6-[[2-(dimethylamino)ethyl-methylamino]methyl]phenolate);ethanolate

dizinc;bis(2,4-ditert-butyl-6-[[2-(dimethylamino)ethyl-methylamino]methyl]phenolate);ethanolate (PubChem CID 139119727) has the molecular formula C44H80N4O4Zn2 and a molecular weight of 859.93 g/mol. Its IUPAC name is dizinc;bis(2,4-ditert-butyl-6-[[2-(dimethylamino)ethyl-methylamino]methyl]phenolate);ethanolate.

Molecular Properties

Compound Namedizinc;bis(2,4-ditert-butyl-6-[[2-(dimethylamino)ethyl-methylamino]methyl]phenolate);ethanolate
PubChem CID139119727
Molecular FormulaC44H80N4O4Zn2
Molecular Weight859.93 g/mol
Exact Mass856.48
IUPAC Namedizinc;bis(2,4-ditert-butyl-6-[[2-(dimethylamino)ethyl-methylamino]methyl]phenolate);ethanolate
SMILESCC[O-].CC[O-].CN(C)CCN(C)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].CN(C)CCN(C)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].[Zn+2].[Zn+2]
InChIInChI=1S/2C20H36N2O.2C2H5O.2Zn/c2*1-19(2,3)16-12-15(14-22(9)11-10-21(7)8)18(23)17(13-16)20(4,5)6;2*1-2-3;;/h2*12-13,23H,10-11,14H2,1-9H3;2*2H2,1H3;;/q;;2*-1;2*+2/p-2
InChIKeyHMOQDXSUNLFADQ-UHFFFAOYSA-L
XLogP5.43
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.93
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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(2,4-ditert-butyl-6-[[2-(dimethylamino)ethyl-methylamino]methyl]phenolate);ethanolate?
The IUPAC name of dizinc;bis(2,4-ditert-butyl-6-[[2-(dimethylamino)ethyl-methylamino]methyl]phenolate);ethanolate (CID 139119727) is dizinc;bis(2,4-ditert-butyl-6-[[2-(dimethylamino)ethyl-methylamino]methyl]phenolate);ethanolate.
What is the SMILES notation for dizinc;bis(2,4-ditert-butyl-6-[[2-(dimethylamino)ethyl-methylamino]methyl]phenolate);ethanolate?
The canonical SMILES for dizinc;bis(2,4-ditert-butyl-6-[[2-(dimethylamino)ethyl-methylamino]methyl]phenolate);ethanolate is CC[O-].CC[O-].CN(C)CCN(C)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].CN(C)CCN(C)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].[Zn+2].[Zn+2].
What is the InChIKey of dizinc;bis(2,4-ditert-butyl-6-[[2-(dimethylamino)ethyl-methylamino]methyl]phenolate);ethanolate?
The InChIKey is HMOQDXSUNLFADQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H36N2O.2C2H5O.2Zn/c2*1-19(2,3)16-12-15(14-22(9)11-10-21(7)8)18(23)17(13-16)20(4,5)6;2*1-2-3;;/h2*12-13,23H,10-11,14H2,1-9H3;2*2H2,1H3;;/q;;2*-1;2*+2/p-2.
What are the key properties of dizinc;bis(2,4-ditert-butyl-6-[[2-(dimethylamino)ethyl-methylamino]methyl]phenolate);ethanolate?
dizinc;bis(2,4-ditert-butyl-6-[[2-(dimethylamino)ethyl-methylamino]methyl]phenolate);ethanolate has a molecular weight of 859.93 g/mol, XLogP of 5.43, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;bis(2,4-ditert-butyl-6-[[2-(dimethylamino)ethyl-methylamino]methyl]phenolate);ethanolate is sourced from PubChem (CID 139119727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).