lithium 2,2,6,6-tetramethyl-1-[2-[3-(3-oxidoperoxysulfanylpropoxy)phenyl]propoxy]piperidine

C21H34LiNO5S — CID 58983799

IUPAClithium 2,2,6,6-tetramethyl-1-[2-[3-(3-oxidoperoxysulfanylpropoxy)phenyl]propoxy]piperidine
SMILESCC(CON1C(C)(C)CCCC1(C)C)c1cccc(OCCCSOO[O-])c1.[Li+]
InChIInChI=1S/C21H35NO5S.Li/c1-17(16-25-22-20(2,3)11-7-12-21(22,4)5)18-9-6-10-19(15-18)24-13-8-14-28-27-26-23;/h6,9-10,15,17,23H,7-8,11-14,16H2,1-5H3;/q;+1/p-1
InChIKeyODVDGTYBPBITAW-UHFFFAOYSA-M
MW419.51 g/mol
LogP1.41
Rot. Bonds11

About lithium 2,2,6,6-tetramethyl-1-[2-[3-(3-oxidoperoxysulfanylpropoxy)phenyl]propoxy]piperidine

lithium 2,2,6,6-tetramethyl-1-[2-[3-(3-oxidoperoxysulfanylpropoxy)phenyl]propoxy]piperidine (PubChem CID 58983799) has the molecular formula C21H34LiNO5S and a molecular weight of 419.51 g/mol. Its IUPAC name is lithium 2,2,6,6-tetramethyl-1-[2-[3-(3-oxidoperoxysulfanylpropoxy)phenyl]propoxy]piperidine.

Molecular Properties

Compound Namelithium 2,2,6,6-tetramethyl-1-[2-[3-(3-oxidoperoxysulfanylpropoxy)phenyl]propoxy]piperidine
PubChem CID58983799
Molecular FormulaC21H34LiNO5S
Molecular Weight419.51 g/mol
Exact Mass419.23
IUPAC Namelithium 2,2,6,6-tetramethyl-1-[2-[3-(3-oxidoperoxysulfanylpropoxy)phenyl]propoxy]piperidine
SMILESCC(CON1C(C)(C)CCCC1(C)C)c1cccc(OCCCSOO[O-])c1.[Li+]
InChIInChI=1S/C21H35NO5S.Li/c1-17(16-25-22-20(2,3)11-7-12-21(22,4)5)18-9-6-10-19(15-18)24-13-8-14-28-27-26-23;/h6,9-10,15,17,23H,7-8,11-14,16H2,1-5H3;/q;+1/p-1
InChIKeyODVDGTYBPBITAW-UHFFFAOYSA-M
XLogP1.41
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[3-[3-[5-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-4-[3-[3-(trioxidanylsulfanyl)propoxy]phenyl]pentan-2-yl]phenoxy]propyl]silane
CID 58983923
dilithium;3-[3-[8-[3-(3-oxidoperoxysulfanylpropoxy)phenyl]-9-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-6-[3-(3-trimethylsilylpropoxy)phenyl]nonan-2-yl]phenoxy]propane-1-sulfonate
CID 58983955
trimethyl-[3-[4-[1-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropan-2-yl]phenoxy]propyl]silane
CID 58983689
3-[3-(1-piperidin-1-ylethyl)phenoxy]propan-1-amine
CID 20567191
1-propan-2-yl-3-[3-(3-propan-2-ylphenoxy)propoxy]benzene
CID 2426201
2-(3-propan-2-ylphenoxy)ethanethiol
CID 21131503
1-[3-(4-methoxybutoxy)phenyl]ethanamine
CID 104646853
(1R)-1-[3-(4-methoxybutoxy)phenyl]ethanamine
CID 104647096
1-butan-2-yl-3-(2,3-dimethylbutoxy)benzene
CID 130224186
1-[2-(3-propan-2-ylphenoxy)ethyl]pyrrolidine
CID 869541
[1-[(3-propan-2-ylphenoxy)methyl]cyclopentyl]methanesulfonamide
CID 65003158
ethane;2-(3-propan-2-ylphenoxy)ethanethiol
CID 144874001

Frequently Asked Questions

What is the IUPAC name of lithium 2,2,6,6-tetramethyl-1-[2-[3-(3-oxidoperoxysulfanylpropoxy)phenyl]propoxy]piperidine?
The IUPAC name of lithium 2,2,6,6-tetramethyl-1-[2-[3-(3-oxidoperoxysulfanylpropoxy)phenyl]propoxy]piperidine (CID 58983799) is lithium 2,2,6,6-tetramethyl-1-[2-[3-(3-oxidoperoxysulfanylpropoxy)phenyl]propoxy]piperidine.
What is the SMILES notation for lithium 2,2,6,6-tetramethyl-1-[2-[3-(3-oxidoperoxysulfanylpropoxy)phenyl]propoxy]piperidine?
The canonical SMILES for lithium 2,2,6,6-tetramethyl-1-[2-[3-(3-oxidoperoxysulfanylpropoxy)phenyl]propoxy]piperidine is CC(CON1C(C)(C)CCCC1(C)C)c1cccc(OCCCSOO[O-])c1.[Li+].
What is the InChIKey of lithium 2,2,6,6-tetramethyl-1-[2-[3-(3-oxidoperoxysulfanylpropoxy)phenyl]propoxy]piperidine?
The InChIKey is ODVDGTYBPBITAW-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H35NO5S.Li/c1-17(16-25-22-20(2,3)11-7-12-21(22,4)5)18-9-6-10-19(15-18)24-13-8-14-28-27-26-23;/h6,9-10,15,17,23H,7-8,11-14,16H2,1-5H3;/q;+1/p-1.
What are the key properties of lithium 2,2,6,6-tetramethyl-1-[2-[3-(3-oxidoperoxysulfanylpropoxy)phenyl]propoxy]piperidine?
lithium 2,2,6,6-tetramethyl-1-[2-[3-(3-oxidoperoxysulfanylpropoxy)phenyl]propoxy]piperidine has a molecular weight of 419.51 g/mol, XLogP of 1.41, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2,2,6,6-tetramethyl-1-[2-[3-(3-oxidoperoxysulfanylpropoxy)phenyl]propoxy]piperidine is sourced from PubChem (CID 58983799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).