1-hydroxy-2,2,6-trimethyl-6-propan-2-yl-4-[4-(2,2,6-trimethyl-1-nonyl-6-propan-2-ylpiperidin-4-yl)oxyphenoxy]piperidine

C37H66N2O3 — CID 121244631

About 1-hydroxy-2,2,6-trimethyl-6-propan-2-yl-4-[4-(2,2,6-trimethyl-1-nonyl-6-propan-2-ylpiperidin-4-yl)oxyphenoxy]piperidine

1-hydroxy-2,2,6-trimethyl-6-propan-2-yl-4-[4-(2,2,6-trimethyl-1-nonyl-6-propan-2-ylpiperidin-4-yl)oxyphenoxy]piperidine (PubChem CID 121244631) has the molecular formula C37H66N2O3 and a molecular weight of 586.95 g/mol. Its IUPAC name is 1-hydroxy-2,2,6-trimethyl-6-propan-2-yl-4-[4-(2,2,6-trimethyl-1-nonyl-6-propan-2-ylpiperidin-4-yl)oxyphenoxy]piperidine.

Molecular Properties

• Compound Name: 1-hydroxy-2,2,6-trimethyl-6-propan-2-yl-4-[4-(2,2,6-trimethyl-1-nonyl-6-propan-2-ylpiperidin-4-yl)oxyphenoxy]piperidine
• PubChem CID: 121244631
• Molecular Formula: C37H66N2O3
• Molecular Weight: 586.95 g/mol
• Exact Mass: 586.51
• IUPAC Name: 1-hydroxy-2,2,6-trimethyl-6-propan-2-yl-4-[4-(2,2,6-trimethyl-1-nonyl-6-propan-2-ylpiperidin-4-yl)oxyphenoxy]piperidine
• SMILES: CCCCCCCCCN1C(C)(C)CC(Oc2ccc(OC3CC(C)(C)N(O)C(C)(C(C)C)C3)cc2)CC1(C)C(C)C
• InChI: InChI=1S/C37H66N2O3/c1-12-13-14-15-16-17-18-23-38-34(6,7)24-32(26-36(38,10)28(2)3)41-30-19-21-31(22-20-30)42-33-25-35(8,9)39(40)37(11,27-33)29(4)5/h19-22,28-29,32-33,40H,12-18,23-27H2,1-11H3
• InChIKey: NYQKXRFSNCBNQH-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 45.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.95
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2,2,6-trimethyl-6-propan-2-yl-4-[4-(2,2,6-trimethyl-1-nonyl-6-propan-2-ylpiperidin-4-yl)oxyphenoxy]piperidine?

The IUPAC name of 1-hydroxy-2,2,6-trimethyl-6-propan-2-yl-4-[4-(2,2,6-trimethyl-1-nonyl-6-propan-2-ylpiperidin-4-yl)oxyphenoxy]piperidine (CID 121244631) is 1-hydroxy-2,2,6-trimethyl-6-propan-2-yl-4-[4-(2,2,6-trimethyl-1-nonyl-6-propan-2-ylpiperidin-4-yl)oxyphenoxy]piperidine.

What is the SMILES notation for 1-hydroxy-2,2,6-trimethyl-6-propan-2-yl-4-[4-(2,2,6-trimethyl-1-nonyl-6-propan-2-ylpiperidin-4-yl)oxyphenoxy]piperidine?

The canonical SMILES for 1-hydroxy-2,2,6-trimethyl-6-propan-2-yl-4-[4-(2,2,6-trimethyl-1-nonyl-6-propan-2-ylpiperidin-4-yl)oxyphenoxy]piperidine is CCCCCCCCCN1C(C)(C)CC(Oc2ccc(OC3CC(C)(C)N(O)C(C)(C(C)C)C3)cc2)CC1(C)C(C)C.

What is the InChIKey of 1-hydroxy-2,2,6-trimethyl-6-propan-2-yl-4-[4-(2,2,6-trimethyl-1-nonyl-6-propan-2-ylpiperidin-4-yl)oxyphenoxy]piperidine?

The InChIKey is NYQKXRFSNCBNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H66N2O3/c1-12-13-14-15-16-17-18-23-38-34(6,7)24-32(26-36(38,10)28(2)3)41-30-19-21-31(22-20-30)42-33-25-35(8,9)39(40)37(11,27-33)29(4)5/h19-22,28-29,32-33,40H,12-18,23-27H2,1-11H3.

What are the key properties of 1-hydroxy-2,2,6-trimethyl-6-propan-2-yl-4-[4-(2,2,6-trimethyl-1-nonyl-6-propan-2-ylpiperidin-4-yl)oxyphenoxy]piperidine?

1-hydroxy-2,2,6-trimethyl-6-propan-2-yl-4-[4-(2,2,6-trimethyl-1-nonyl-6-propan-2-ylpiperidin-4-yl)oxyphenoxy]piperidine has a molecular weight of 586.95 g/mol, XLogP of 9.90, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hydroxy-2,2,6-trimethyl-6-propan-2-yl-4-[4-(2,2,6-trimethyl-1-nonyl-6-propan-2-ylpiperidin-4-yl)oxyphenoxy]piperidine is sourced from PubChem (CID 121244631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).