2,3,4-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)docosane-1,2,3,4-tetracarboxylic acid

C56H103N3O8 — CID 21263262

IUPAC2,3,4-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)docosane-1,2,3,4-tetracarboxylic acid
SMILESCCCCCCCCCCCCCCCCCCC(C(=O)O)(C1CC(C)(C)N(C)C(C)(C)C1)C(C(=O)O)(C1CC(C)(C)N(C)C(C)(C)C1)C(CC(=O)O)(C(=O)O)C1CC(C)(C)N(C)C(C)(C)C1
InChIInChI=1S/C56H103N3O8/c1-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-54(45(62)63,41-34-48(2,3)57(14)49(4,5)35-41)56(47(66)67,43-38-52(10,11)59(16)53(12,13)39-43)55(46(64)65,40-44(60)61)42-36-50(6,7)58(15)51(8,9)37-42/h41-43H,17-40H2,1-16H3,(H,60,61)(H,62,63)(H,64,65)(H,66,67)
InChIKeyPFBRBKPHFXUPJU-UHFFFAOYSA-N
MW946.45 g/mol
LogP13.02
Rot. Bonds27

About 2,3,4-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)docosane-1,2,3,4-tetracarboxylic acid

2,3,4-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)docosane-1,2,3,4-tetracarboxylic acid (PubChem CID 21263262) has the molecular formula C56H103N3O8 and a molecular weight of 946.45 g/mol. Its IUPAC name is 2,3,4-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)docosane-1,2,3,4-tetracarboxylic acid.

Molecular Properties

Compound Name2,3,4-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)docosane-1,2,3,4-tetracarboxylic acid
PubChem CID21263262
Molecular FormulaC56H103N3O8
Molecular Weight946.45 g/mol
Exact Mass945.77
IUPAC Name2,3,4-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)docosane-1,2,3,4-tetracarboxylic acid
SMILESCCCCCCCCCCCCCCCCCCC(C(=O)O)(C1CC(C)(C)N(C)C(C)(C)C1)C(C(=O)O)(C1CC(C)(C)N(C)C(C)(C)C1)C(CC(=O)O)(C(=O)O)C1CC(C)(C)N(C)C(C)(C)C1
InChIInChI=1S/C56H103N3O8/c1-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-54(45(62)63,41-34-48(2,3)57(14)49(4,5)35-41)56(47(66)67,43-38-52(10,11)59(16)53(12,13)39-43)55(46(64)65,40-44(60)61)42-36-50(6,7)58(15)51(8,9)37-42/h41-43H,17-40H2,1-16H3,(H,60,61)(H,62,63)(H,64,65)(H,66,67)
InChIKeyPFBRBKPHFXUPJU-UHFFFAOYSA-N
XLogP13.02
TPSA158.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.45
LogP ≤ 513.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)docosane-1,2,3,4-tetracarboxylic acid?
The IUPAC name of 2,3,4-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)docosane-1,2,3,4-tetracarboxylic acid (CID 21263262) is 2,3,4-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)docosane-1,2,3,4-tetracarboxylic acid.
What is the SMILES notation for 2,3,4-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)docosane-1,2,3,4-tetracarboxylic acid?
The canonical SMILES for 2,3,4-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)docosane-1,2,3,4-tetracarboxylic acid is CCCCCCCCCCCCCCCCCCC(C(=O)O)(C1CC(C)(C)N(C)C(C)(C)C1)C(C(=O)O)(C1CC(C)(C)N(C)C(C)(C)C1)C(CC(=O)O)(C(=O)O)C1CC(C)(C)N(C)C(C)(C)C1.
What is the InChIKey of 2,3,4-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)docosane-1,2,3,4-tetracarboxylic acid?
The InChIKey is PFBRBKPHFXUPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H103N3O8/c1-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-54(45(62)63,41-34-48(2,3)57(14)49(4,5)35-41)56(47(66)67,43-38-52(10,11)59(16)53(12,13)39-43)55(46(64)65,40-44(60)61)42-36-50(6,7)58(15)51(8,9)37-42/h41-43H,17-40H2,1-16H3,(H,60,61)(H,62,63)(H,64,65)(H,66,67).
What are the key properties of 2,3,4-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)docosane-1,2,3,4-tetracarboxylic acid?
2,3,4-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)docosane-1,2,3,4-tetracarboxylic acid has a molecular weight of 946.45 g/mol, XLogP of 13.02, 27 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)docosane-1,2,3,4-tetracarboxylic acid is sourced from PubChem (CID 21263262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).