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

C54H99N3O8 — CID 3020058

IUPAC1,2,3-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)icosane-1,2,3,4-tetracarboxylic acid
SMILESCCCCCCCCCCCCCCCCC(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)C(C(=O)O)C1CC(C)(C)N(C)C(C)(C)C1
InChIInChI=1S/C54H99N3O8/c1-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(43(58)59)53(45(62)63,39-34-49(6,7)56(15)50(8,9)35-39)54(46(64)65,40-36-51(10,11)57(16)52(12,13)37-40)42(44(60)61)38-32-47(2,3)55(14)48(4,5)33-38/h38-42H,17-37H2,1-16H3,(H,58,59)(H,60,61)(H,62,63)(H,64,65)
InChIKeyFHNITRTXRMCYFK-UHFFFAOYSA-N
MW918.40 g/mol
LogP12.10
Rot. Bonds25

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

1,2,3-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)icosane-1,2,3,4-tetracarboxylic acid (PubChem CID 3020058) has the molecular formula C54H99N3O8 and a molecular weight of 918.40 g/mol. Its IUPAC name is 1,2,3-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)icosane-1,2,3,4-tetracarboxylic acid.

Molecular Properties

Compound Name1,2,3-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)icosane-1,2,3,4-tetracarboxylic acid
PubChem CID3020058
Molecular FormulaC54H99N3O8
Molecular Weight918.40 g/mol
Exact Mass917.74
IUPAC Name1,2,3-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)icosane-1,2,3,4-tetracarboxylic acid
SMILESCCCCCCCCCCCCCCCCC(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)C(C(=O)O)C1CC(C)(C)N(C)C(C)(C)C1
InChIInChI=1S/C54H99N3O8/c1-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(43(58)59)53(45(62)63,39-34-49(6,7)56(15)50(8,9)35-39)54(46(64)65,40-36-51(10,11)57(16)52(12,13)37-40)42(44(60)61)38-32-47(2,3)55(14)48(4,5)33-38/h38-42H,17-37H2,1-16H3,(H,58,59)(H,60,61)(H,62,63)(H,64,65)
InChIKeyFHNITRTXRMCYFK-UHFFFAOYSA-N
XLogP12.10
TPSA158.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.40
LogP ≤ 512.10
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 1,2,3-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)icosane-1,2,3,4-tetracarboxylic acid?
The IUPAC name of 1,2,3-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)icosane-1,2,3,4-tetracarboxylic acid (CID 3020058) is 1,2,3-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)icosane-1,2,3,4-tetracarboxylic acid.
What is the SMILES notation for 1,2,3-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)icosane-1,2,3,4-tetracarboxylic acid?
The canonical SMILES for 1,2,3-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)icosane-1,2,3,4-tetracarboxylic acid is CCCCCCCCCCCCCCCCC(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)C(C(=O)O)C1CC(C)(C)N(C)C(C)(C)C1.
What is the InChIKey of 1,2,3-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)icosane-1,2,3,4-tetracarboxylic acid?
The InChIKey is FHNITRTXRMCYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H99N3O8/c1-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(43(58)59)53(45(62)63,39-34-49(6,7)56(15)50(8,9)35-39)54(46(64)65,40-36-51(10,11)57(16)52(12,13)37-40)42(44(60)61)38-32-47(2,3)55(14)48(4,5)33-38/h38-42H,17-37H2,1-16H3,(H,58,59)(H,60,61)(H,62,63)(H,64,65).
What are the key properties of 1,2,3-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)icosane-1,2,3,4-tetracarboxylic acid?
1,2,3-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)icosane-1,2,3,4-tetracarboxylic acid has a molecular weight of 918.40 g/mol, XLogP of 12.10, 25 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)icosane-1,2,3,4-tetracarboxylic acid is sourced from PubChem (CID 3020058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).