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

C38H67N3O8 — CID 18358647

IUPAC1,1,2-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)butane-1,2,3,4-tetracarboxylic acid
SMILESCN1C(C)(C)CC(C(C(=O)O)(C2CC(C)(C)N(C)C(C)(C)C2)C(C(=O)O)(C2CC(C)(C)N(C)C(C)(C)C2)C(CC(=O)O)C(=O)O)CC1(C)C
InChIInChI=1S/C38H67N3O8/c1-31(2)17-23(18-32(3,4)39(31)13)37(29(46)47,24-19-33(5,6)40(14)34(7,8)20-24)38(30(48)49,26(28(44)45)16-27(42)43)25-21-35(9,10)41(15)36(11,12)22-25/h23-26H,16-22H2,1-15H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)
InChIKeyQOKRUOKVYWXVAW-UHFFFAOYSA-N
MW693.97 g/mol
LogP6.00
Rot. Bonds10

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

1,1,2-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)butane-1,2,3,4-tetracarboxylic acid (PubChem CID 18358647) has the molecular formula C38H67N3O8 and a molecular weight of 693.97 g/mol. Its IUPAC name is 1,1,2-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)butane-1,2,3,4-tetracarboxylic acid.

Molecular Properties

Compound Name1,1,2-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)butane-1,2,3,4-tetracarboxylic acid
PubChem CID18358647
Molecular FormulaC38H67N3O8
Molecular Weight693.97 g/mol
Exact Mass693.49
IUPAC Name1,1,2-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)butane-1,2,3,4-tetracarboxylic acid
SMILESCN1C(C)(C)CC(C(C(=O)O)(C2CC(C)(C)N(C)C(C)(C)C2)C(C(=O)O)(C2CC(C)(C)N(C)C(C)(C)C2)C(CC(=O)O)C(=O)O)CC1(C)C
InChIInChI=1S/C38H67N3O8/c1-31(2)17-23(18-32(3,4)39(31)13)37(29(46)47,24-19-33(5,6)40(14)34(7,8)20-24)38(30(48)49,26(28(44)45)16-27(42)43)25-21-35(9,10)41(15)36(11,12)22-25/h23-26H,16-22H2,1-15H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)
InChIKeyQOKRUOKVYWXVAW-UHFFFAOYSA-N
XLogP6.00
TPSA158.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.97
LogP ≤ 56.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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)butane-1,2,3,4-tetracarboxylic acid?
The IUPAC name of 1,1,2-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)butane-1,2,3,4-tetracarboxylic acid (CID 18358647) is 1,1,2-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)butane-1,2,3,4-tetracarboxylic acid.
What is the SMILES notation for 1,1,2-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)butane-1,2,3,4-tetracarboxylic acid?
The canonical SMILES for 1,1,2-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)butane-1,2,3,4-tetracarboxylic acid is CN1C(C)(C)CC(C(C(=O)O)(C2CC(C)(C)N(C)C(C)(C)C2)C(C(=O)O)(C2CC(C)(C)N(C)C(C)(C)C2)C(CC(=O)O)C(=O)O)CC1(C)C.
What is the InChIKey of 1,1,2-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)butane-1,2,3,4-tetracarboxylic acid?
The InChIKey is QOKRUOKVYWXVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H67N3O8/c1-31(2)17-23(18-32(3,4)39(31)13)37(29(46)47,24-19-33(5,6)40(14)34(7,8)20-24)38(30(48)49,26(28(44)45)16-27(42)43)25-21-35(9,10)41(15)36(11,12)22-25/h23-26H,16-22H2,1-15H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49).
What are the key properties of 1,1,2-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)butane-1,2,3,4-tetracarboxylic acid?
1,1,2-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)butane-1,2,3,4-tetracarboxylic acid has a molecular weight of 693.97 g/mol, XLogP of 6.00, 10 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)butane-1,2,3,4-tetracarboxylic acid is sourced from PubChem (CID 18358647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).