zinc 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate

C34H54N2O2Zn — CID 24938861

IUPACzinc 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate
SMILESCN(CCN(C)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].[Zn+2]
InChIInChI=1S/C34H56N2O2.Zn/c1-31(2,3)25-17-23(29(37)27(19-25)33(7,8)9)21-35(13)15-16-36(14)22-24-18-26(32(4,5)6)20-28(30(24)38)34(10,11)12;/h17-20,37-38H,15-16,21-22H2,1-14H3;/q;+2/p-2
InChIKeyBIBGZSHOHFJXQF-UHFFFAOYSA-L
MW588.21 g/mol
LogP6.59
Rot. Bonds7

About zinc 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate

zinc 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate (PubChem CID 24938861) has the molecular formula C34H54N2O2Zn and a molecular weight of 588.21 g/mol. Its IUPAC name is zinc 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate.

Molecular Properties

Compound Namezinc 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate
PubChem CID24938861
Molecular FormulaC34H54N2O2Zn
Molecular Weight588.21 g/mol
Exact Mass586.35
IUPAC Namezinc 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate
SMILESCN(CCN(C)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].[Zn+2]
InChIInChI=1S/C34H56N2O2.Zn/c1-31(2,3)25-17-23(29(37)27(19-25)33(7,8)9)21-35(13)15-16-36(14)22-24-18-26(32(4,5)6)20-28(30(24)38)34(10,11)12;/h17-20,37-38H,15-16,21-22H2,1-14H3;/q;+2/p-2
InChIKeyBIBGZSHOHFJXQF-UHFFFAOYSA-L
XLogP6.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.21
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate;bis(propan-2-olate);titanium(4+)
CID 139133900
bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);toluene;bis(ytterbium(2+))
CID 139149286
bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);hexane;tetrakis(oxygen(2-));bis(pyridine);uranium
CID 139180969
2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;hafnium(4+);propan-2-olate
CID 24853825
bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenolate);oxygen(2-);bis(propan-2-olate);bis(titanium(4+))
CID 139165163
lithium 2-[[bis(2-methoxyethyl)amino]methyl]-4,6-ditert-butylphenolate
CID 139160043
2-[[2-[2-[2-[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]ethoxy]ethoxy]ethyl-[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;tetrakis(2,2-dimethylpropan-1-olate);bis(titanium(4+))
CID 139137985
acetonitrile;2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-propylamino]methyl]phenolate;hafnium(4+);bis(propan-2-olate)
CID 139160235
CID 172523914
CID 172523914
4-tert-butyl-2-[[2-[(5-tert-butyl-3-ethyl-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-6-ethylphenol
CID 177492098
4-tert-butyl-2,6-bis[[2-(dimethylamino)ethyl-methylamino]methyl]phenol
CID 177498883
2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate
CID 102448277

Frequently Asked Questions

What is the IUPAC name of zinc 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate?
The IUPAC name of zinc 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate (CID 24938861) is zinc 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate.
What is the SMILES notation for zinc 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate?
The canonical SMILES for zinc 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate is CN(CCN(C)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].[Zn+2].
What is the InChIKey of zinc 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate?
The InChIKey is BIBGZSHOHFJXQF-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H56N2O2.Zn/c1-31(2,3)25-17-23(29(37)27(19-25)33(7,8)9)21-35(13)15-16-36(14)22-24-18-26(32(4,5)6)20-28(30(24)38)34(10,11)12;/h17-20,37-38H,15-16,21-22H2,1-14H3;/q;+2/p-2.
What are the key properties of zinc 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate?
zinc 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate has a molecular weight of 588.21 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate is sourced from PubChem (CID 24938861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).