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

C51H93N3O8 — CID 19990204

IUPAC1,1,2-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-tridecylbutane-1,2,3,4-tetracarboxylic acid
SMILESCCCCCCCCCCCCCC(CC(=O)O)(C(=O)O)C(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)C1CC(C)(C)N(C)C(C)(C)C1
InChIInChI=1S/C51H93N3O8/c1-17-18-19-20-21-22-23-24-25-26-27-28-49(40(57)58,35-39(55)56)51(42(61)62,38-33-47(10,11)54(16)48(12,13)34-38)50(41(59)60,36-29-43(2,3)52(14)44(4,5)30-36)37-31-45(6,7)53(15)46(8,9)32-37/h36-38H,17-35H2,1-16H3,(H,55,56)(H,57,58)(H,59,60)(H,61,62)
InChIKeyQSFRQEYSMDHJAR-UHFFFAOYSA-N
MW876.32 g/mol
LogP11.07
Rot. Bonds22

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

1,1,2-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-tridecylbutane-1,2,3,4-tetracarboxylic acid (PubChem CID 19990204) has the molecular formula C51H93N3O8 and a molecular weight of 876.32 g/mol. Its IUPAC name is 1,1,2-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-tridecylbutane-1,2,3,4-tetracarboxylic acid.

Molecular Properties

Compound Name1,1,2-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-tridecylbutane-1,2,3,4-tetracarboxylic acid
PubChem CID19990204
Molecular FormulaC51H93N3O8
Molecular Weight876.32 g/mol
Exact Mass875.70
IUPAC Name1,1,2-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-tridecylbutane-1,2,3,4-tetracarboxylic acid
SMILESCCCCCCCCCCCCCC(CC(=O)O)(C(=O)O)C(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)C1CC(C)(C)N(C)C(C)(C)C1
InChIInChI=1S/C51H93N3O8/c1-17-18-19-20-21-22-23-24-25-26-27-28-49(40(57)58,35-39(55)56)51(42(61)62,38-33-47(10,11)54(16)48(12,13)34-38)50(41(59)60,36-29-43(2,3)52(14)44(4,5)30-36)37-31-45(6,7)53(15)46(8,9)32-37/h36-38H,17-35H2,1-16H3,(H,55,56)(H,57,58)(H,59,60)(H,61,62)
InChIKeyQSFRQEYSMDHJAR-UHFFFAOYSA-N
XLogP11.07
TPSA158.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.32
LogP ≤ 511.07
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 1,1,2-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-tridecylbutane-1,2,3,4-tetracarboxylic acid?
The IUPAC name of 1,1,2-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-tridecylbutane-1,2,3,4-tetracarboxylic acid (CID 19990204) is 1,1,2-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-tridecylbutane-1,2,3,4-tetracarboxylic acid.
What is the SMILES notation for 1,1,2-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-tridecylbutane-1,2,3,4-tetracarboxylic acid?
The canonical SMILES for 1,1,2-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-tridecylbutane-1,2,3,4-tetracarboxylic acid is CCCCCCCCCCCCCC(CC(=O)O)(C(=O)O)C(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)C1CC(C)(C)N(C)C(C)(C)C1.
What is the InChIKey of 1,1,2-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-tridecylbutane-1,2,3,4-tetracarboxylic acid?
The InChIKey is QSFRQEYSMDHJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H93N3O8/c1-17-18-19-20-21-22-23-24-25-26-27-28-49(40(57)58,35-39(55)56)51(42(61)62,38-33-47(10,11)54(16)48(12,13)34-38)50(41(59)60,36-29-43(2,3)52(14)44(4,5)30-36)37-31-45(6,7)53(15)46(8,9)32-37/h36-38H,17-35H2,1-16H3,(H,55,56)(H,57,58)(H,59,60)(H,61,62).
What are the key properties of 1,1,2-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-tridecylbutane-1,2,3,4-tetracarboxylic acid?
1,1,2-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-tridecylbutane-1,2,3,4-tetracarboxylic acid has a molecular weight of 876.32 g/mol, XLogP of 11.07, 22 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-tridecylbutane-1,2,3,4-tetracarboxylic acid is sourced from PubChem (CID 19990204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).