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

C48H73Li2NO10S2Si — CID 58983955

IUPACdilithium;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
SMILESCC(CCCC(CC(CON1C(C)(C)CCCC1(C)C)c1cccc(OCCCSOO[O-])c1)c1cccc(OCCC[Si](C)(C)C)c1)c1cccc(OCCCS(=O)(=O)[O-])c1.[Li+].[Li+]
InChIInChI=1S/C48H75NO10S2Si.2Li/c1-38(39-18-10-22-44(34-39)55-28-15-31-61(51,52)53)17-9-19-40(41-20-11-23-45(35-41)56-29-16-32-62(6,7)8)33-43(37-57-49-47(2,3)25-13-26-48(49,4)5)42-21-12-24-46(36-42)54-27-14-30-60-59-58-50;;/h10-12,18,20-24,34-36,38,40,43,50H,9,13-17,19,25-33,37H2,1-8H3,(H,51,52,53);;/q;2*+1/p-2
InChIKeyFXKGAQCUNFNOFD-UHFFFAOYSA-L
MW930.21 g/mol
LogP4.96
Rot. Bonds29

About 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

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 (PubChem CID 58983955) has the molecular formula C48H73Li2NO10S2Si and a molecular weight of 930.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedilithium;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
PubChem CID58983955
Molecular FormulaC48H73Li2NO10S2Si
Molecular Weight930.21 g/mol
Exact Mass929.48
IUPAC Namedilithium;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
SMILESCC(CCCC(CC(CON1C(C)(C)CCCC1(C)C)c1cccc(OCCCSOO[O-])c1)c1cccc(OCCC[Si](C)(C)C)c1)c1cccc(OCCCS(=O)(=O)[O-])c1.[Li+].[Li+]
InChIInChI=1S/C48H75NO10S2Si.2Li/c1-38(39-18-10-22-44(34-39)55-28-15-31-61(51,52)53)17-9-19-40(41-20-11-23-45(35-41)56-29-16-32-62(6,7)8)33-43(37-57-49-47(2,3)25-13-26-48(49,4)5)42-21-12-24-46(36-42)54-27-14-30-60-59-58-50;;/h10-12,18,20-24,34-36,38,40,43,50H,9,13-17,19,25-33,37H2,1-8H3,(H,51,52,53);;/q;2*+1/p-2
InChIKeyFXKGAQCUNFNOFD-UHFFFAOYSA-L
XLogP4.96
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.21
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CCCC(CC(CON1C(C)(C)CCCC1(C)C)c1cccc(OCCCSOO[O-])c1)c1cccc(OCCC[Si](C)(C)C)c1)c1cccc(OCCCS(=O)(=O)[O-])c1.[Li+].[Li+].
What is the InChIKey of 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?
The InChIKey is FXKGAQCUNFNOFD-UHFFFAOYSA-L. The full InChI is InChI=1S/C48H75NO10S2Si.2Li/c1-38(39-18-10-22-44(34-39)55-28-15-31-61(51,52)53)17-9-19-40(41-20-11-23-45(35-41)56-29-16-32-62(6,7)8)33-43(37-57-49-47(2,3)25-13-26-48(49,4)5)42-21-12-24-46(36-42)54-27-14-30-60-59-58-50;;/h10-12,18,20-24,34-36,38,40,43,50H,9,13-17,19,25-33,37H2,1-8H3,(H,51,52,53);;/q;2*+1/p-2.
What are the key properties of 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?
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 has a molecular weight of 930.21 g/mol, XLogP of 4.96, 29 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58983955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).