lithium 2-[[bis(2-methoxyethyl)amino]methyl]-4,6-ditert-butylphenolate

C21H36LiNO3 — CID 139160043

IUPAClithium 2-[[bis(2-methoxyethyl)amino]methyl]-4,6-ditert-butylphenolate
SMILESCOCCN(CCOC)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].[Li+]
InChIInChI=1S/C21H37NO3.Li/c1-20(2,3)17-13-16(19(23)18(14-17)21(4,5)6)15-22(9-11-24-7)10-12-25-8;/h13-14,23H,9-12,15H2,1-8H3;/q;+1/p-1
InChIKeyMRNLWFSDPBONEL-UHFFFAOYSA-M
MW357.46 g/mol
LogP0.45
Rot. Bonds8

About lithium 2-[[bis(2-methoxyethyl)amino]methyl]-4,6-ditert-butylphenolate

lithium 2-[[bis(2-methoxyethyl)amino]methyl]-4,6-ditert-butylphenolate (PubChem CID 139160043) has the molecular formula C21H36LiNO3 and a molecular weight of 357.46 g/mol. Its IUPAC name is lithium 2-[[bis(2-methoxyethyl)amino]methyl]-4,6-ditert-butylphenolate.

Molecular Properties

Compound Namelithium 2-[[bis(2-methoxyethyl)amino]methyl]-4,6-ditert-butylphenolate
PubChem CID139160043
Molecular FormulaC21H36LiNO3
Molecular Weight357.46 g/mol
Exact Mass357.29
IUPAC Namelithium 2-[[bis(2-methoxyethyl)amino]methyl]-4,6-ditert-butylphenolate
SMILESCOCCN(CCOC)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].[Li+]
InChIInChI=1S/C21H37NO3.Li/c1-20(2,3)17-13-16(19(23)18(14-17)21(4,5)6)15-22(9-11-24-7)10-12-25-8;/h13-14,23H,9-12,15H2,1-8H3;/q;+1/p-1
InChIKeyMRNLWFSDPBONEL-UHFFFAOYSA-M
XLogP0.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;hafnium(4+);propan-2-olate
CID 24853825
zinc 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate
CID 24938861
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-methylpropan-2-olate);toluene;bis(zirconium(4+))
CID 139137987
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
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
acetonitrile;2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-propylamino]methyl]phenolate;hafnium(4+);bis(propan-2-olate)
CID 139160235
bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(2-methoxyethyl)amino]methyl]phenol);hafnium;methanidylbenzene;zirconium(3+)
CID 157214405
2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(2-pyridin-2-ylethyl)amino]methyl]phenolate;methanol;methanolate;oxygen(2-);vanadium
CID 139167104
2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;cyclohepta-2,4,6-triene-1,2-diolate;titanium(4+)
CID 139126212
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
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 lithium 2-[[bis(2-methoxyethyl)amino]methyl]-4,6-ditert-butylphenolate?
The IUPAC name of lithium 2-[[bis(2-methoxyethyl)amino]methyl]-4,6-ditert-butylphenolate (CID 139160043) is lithium 2-[[bis(2-methoxyethyl)amino]methyl]-4,6-ditert-butylphenolate.
What is the SMILES notation for lithium 2-[[bis(2-methoxyethyl)amino]methyl]-4,6-ditert-butylphenolate?
The canonical SMILES for lithium 2-[[bis(2-methoxyethyl)amino]methyl]-4,6-ditert-butylphenolate is COCCN(CCOC)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].[Li+].
What is the InChIKey of lithium 2-[[bis(2-methoxyethyl)amino]methyl]-4,6-ditert-butylphenolate?
The InChIKey is MRNLWFSDPBONEL-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H37NO3.Li/c1-20(2,3)17-13-16(19(23)18(14-17)21(4,5)6)15-22(9-11-24-7)10-12-25-8;/h13-14,23H,9-12,15H2,1-8H3;/q;+1/p-1.
What are the key properties of lithium 2-[[bis(2-methoxyethyl)amino]methyl]-4,6-ditert-butylphenolate?
lithium 2-[[bis(2-methoxyethyl)amino]methyl]-4,6-ditert-butylphenolate has a molecular weight of 357.46 g/mol, XLogP of 0.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[[bis(2-methoxyethyl)amino]methyl]-4,6-ditert-butylphenolate is sourced from PubChem (CID 139160043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).