2,2-bis[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)ethyl]decanedioic acid

C38H72N2O4 — CID 22754553

IUPAC2,2-bis[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)ethyl]decanedioic acid
SMILESCCC1(C)CCC(C)C(C)(CC)N1CCC(CCCCCCCC(=O)O)(CCN1C(C)(CC)CCC(C)C1(C)CC)C(=O)O
InChIInChI=1S/C38H72N2O4/c1-11-34(7)24-21-30(5)36(9,13-3)39(34)28-26-38(33(43)44,23-19-17-15-16-18-20-32(41)42)27-29-40-35(8,12-2)25-22-31(6)37(40,10)14-4/h30-31H,11-29H2,1-10H3,(H,41,42)(H,43,44)
InChIKeyHKURNZHHQVPYBF-UHFFFAOYSA-N
MW621.00 g/mol
LogP9.79
Rot. Bonds19

About 2,2-bis[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)ethyl]decanedioic acid

2,2-bis[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)ethyl]decanedioic acid (PubChem CID 22754553) has the molecular formula C38H72N2O4 and a molecular weight of 621.00 g/mol. Its IUPAC name is 2,2-bis[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)ethyl]decanedioic acid.

Molecular Properties

Compound Name2,2-bis[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)ethyl]decanedioic acid
PubChem CID22754553
Molecular FormulaC38H72N2O4
Molecular Weight621.00 g/mol
Exact Mass620.55
IUPAC Name2,2-bis[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)ethyl]decanedioic acid
SMILESCCC1(C)CCC(C)C(C)(CC)N1CCC(CCCCCCCC(=O)O)(CCN1C(C)(CC)CCC(C)C1(C)CC)C(=O)O
InChIInChI=1S/C38H72N2O4/c1-11-34(7)24-21-30(5)36(9,13-3)39(34)28-26-38(33(43)44,23-19-17-15-16-18-20-32(41)42)27-29-40-35(8,12-2)25-22-31(6)37(40,10)14-4/h30-31H,11-29H2,1-10H3,(H,41,42)(H,43,44)
InChIKeyHKURNZHHQVPYBF-UHFFFAOYSA-N
XLogP9.79
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.00
LogP ≤ 59.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2,2-bis[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)ethyl]decanedioic acid?
The IUPAC name of 2,2-bis[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)ethyl]decanedioic acid (CID 22754553) is 2,2-bis[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)ethyl]decanedioic acid.
What is the SMILES notation for 2,2-bis[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)ethyl]decanedioic acid?
The canonical SMILES for 2,2-bis[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)ethyl]decanedioic acid is CCC1(C)CCC(C)C(C)(CC)N1CCC(CCCCCCCC(=O)O)(CCN1C(C)(CC)CCC(C)C1(C)CC)C(=O)O.
What is the InChIKey of 2,2-bis[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)ethyl]decanedioic acid?
The InChIKey is HKURNZHHQVPYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H72N2O4/c1-11-34(7)24-21-30(5)36(9,13-3)39(34)28-26-38(33(43)44,23-19-17-15-16-18-20-32(41)42)27-29-40-35(8,12-2)25-22-31(6)37(40,10)14-4/h30-31H,11-29H2,1-10H3,(H,41,42)(H,43,44).
What are the key properties of 2,2-bis[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)ethyl]decanedioic acid?
2,2-bis[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)ethyl]decanedioic acid has a molecular weight of 621.00 g/mol, XLogP of 9.79, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[2-(2,6-diethyl-2,3,6-trimethylpiperidin-1-yl)ethyl]decanedioic acid is sourced from PubChem (CID 22754553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).