1,2,3-tris(2,2,6,6-tetramethylpiperidin-4-yl)heptadecane-1,2,3,4-tetracarboxylic acid

C48H87N3O8 — CID 3020054

IUPAC1,2,3-tris(2,2,6,6-tetramethylpiperidin-4-yl)heptadecane-1,2,3,4-tetracarboxylic acid
SMILESCCCCCCCCCCCCCC(C(=O)O)C(C(=O)O)(C1CC(C)(C)NC(C)(C)C1)C(C(=O)O)(C1CC(C)(C)NC(C)(C)C1)C(C(=O)O)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C48H87N3O8/c1-14-15-16-17-18-19-20-21-22-23-24-25-35(37(52)53)47(39(56)57,33-28-43(6,7)50-44(8,9)29-33)48(40(58)59,34-30-45(10,11)51-46(12,13)31-34)36(38(54)55)32-26-41(2,3)49-42(4,5)27-32/h32-36,49-51H,14-31H2,1-13H3,(H,52,53)(H,54,55)(H,56,57)(H,58,59)
InChIKeyTYKXXDWRELQBHK-UHFFFAOYSA-N
MW834.24 g/mol
LogP9.90
Rot. Bonds22

About 1,2,3-tris(2,2,6,6-tetramethylpiperidin-4-yl)heptadecane-1,2,3,4-tetracarboxylic acid

1,2,3-tris(2,2,6,6-tetramethylpiperidin-4-yl)heptadecane-1,2,3,4-tetracarboxylic acid (PubChem CID 3020054) has the molecular formula C48H87N3O8 and a molecular weight of 834.24 g/mol. Its IUPAC name is 1,2,3-tris(2,2,6,6-tetramethylpiperidin-4-yl)heptadecane-1,2,3,4-tetracarboxylic acid.

Molecular Properties

Compound Name1,2,3-tris(2,2,6,6-tetramethylpiperidin-4-yl)heptadecane-1,2,3,4-tetracarboxylic acid
PubChem CID3020054
Molecular FormulaC48H87N3O8
Molecular Weight834.24 g/mol
Exact Mass833.65
IUPAC Name1,2,3-tris(2,2,6,6-tetramethylpiperidin-4-yl)heptadecane-1,2,3,4-tetracarboxylic acid
SMILESCCCCCCCCCCCCCC(C(=O)O)C(C(=O)O)(C1CC(C)(C)NC(C)(C)C1)C(C(=O)O)(C1CC(C)(C)NC(C)(C)C1)C(C(=O)O)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C48H87N3O8/c1-14-15-16-17-18-19-20-21-22-23-24-25-35(37(52)53)47(39(56)57,33-28-43(6,7)50-44(8,9)29-33)48(40(58)59,34-30-45(10,11)51-46(12,13)31-34)36(38(54)55)32-26-41(2,3)49-42(4,5)27-32/h32-36,49-51H,14-31H2,1-13H3,(H,52,53)(H,54,55)(H,56,57)(H,58,59)
InChIKeyTYKXXDWRELQBHK-UHFFFAOYSA-N
XLogP9.90
TPSA185.29 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.24
LogP ≤ 59.90
H-Bond Donors ≤ 57
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 1,2,3-tris(2,2,6,6-tetramethylpiperidin-4-yl)heptadecane-1,2,3,4-tetracarboxylic acid?
The IUPAC name of 1,2,3-tris(2,2,6,6-tetramethylpiperidin-4-yl)heptadecane-1,2,3,4-tetracarboxylic acid (CID 3020054) is 1,2,3-tris(2,2,6,6-tetramethylpiperidin-4-yl)heptadecane-1,2,3,4-tetracarboxylic acid.
What is the SMILES notation for 1,2,3-tris(2,2,6,6-tetramethylpiperidin-4-yl)heptadecane-1,2,3,4-tetracarboxylic acid?
The canonical SMILES for 1,2,3-tris(2,2,6,6-tetramethylpiperidin-4-yl)heptadecane-1,2,3,4-tetracarboxylic acid is CCCCCCCCCCCCCC(C(=O)O)C(C(=O)O)(C1CC(C)(C)NC(C)(C)C1)C(C(=O)O)(C1CC(C)(C)NC(C)(C)C1)C(C(=O)O)C1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of 1,2,3-tris(2,2,6,6-tetramethylpiperidin-4-yl)heptadecane-1,2,3,4-tetracarboxylic acid?
The InChIKey is TYKXXDWRELQBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H87N3O8/c1-14-15-16-17-18-19-20-21-22-23-24-25-35(37(52)53)47(39(56)57,33-28-43(6,7)50-44(8,9)29-33)48(40(58)59,34-30-45(10,11)51-46(12,13)31-34)36(38(54)55)32-26-41(2,3)49-42(4,5)27-32/h32-36,49-51H,14-31H2,1-13H3,(H,52,53)(H,54,55)(H,56,57)(H,58,59).
What are the key properties of 1,2,3-tris(2,2,6,6-tetramethylpiperidin-4-yl)heptadecane-1,2,3,4-tetracarboxylic acid?
1,2,3-tris(2,2,6,6-tetramethylpiperidin-4-yl)heptadecane-1,2,3,4-tetracarboxylic acid has a molecular weight of 834.24 g/mol, XLogP of 9.90, 22 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tris(2,2,6,6-tetramethylpiperidin-4-yl)heptadecane-1,2,3,4-tetracarboxylic acid is sourced from PubChem (CID 3020054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).