4-pentylnonyl 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl-[8-oxo-8-(4-pentylnonoxy)octyl]amino]octanoate

C50H100N2O6 — CID 168892108

About 4-pentylnonyl 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl-[8-oxo-8-(4-pentylnonoxy)octyl]amino]octanoate

4-pentylnonyl 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl-[8-oxo-8-(4-pentylnonoxy)octyl]amino]octanoate (PubChem CID 168892108) has the molecular formula C50H100N2O6 and a molecular weight of 825.36 g/mol. Its IUPAC name is 4-pentylnonyl 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl-[8-oxo-8-(4-pentylnonoxy)octyl]amino]octanoate.

Molecular Properties

• Compound Name: 4-pentylnonyl 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl-[8-oxo-8-(4-pentylnonoxy)octyl]amino]octanoate
• PubChem CID: 168892108
• Molecular Formula: C50H100N2O6
• Molecular Weight: 825.36 g/mol
• Exact Mass: 824.76
• IUPAC Name: 4-pentylnonyl 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl-[8-oxo-8-(4-pentylnonoxy)octyl]amino]octanoate
• SMILES: CCCCCC(CCCCC)CCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OCCCC(CCCCC)CCCCC)CCOCCOCCN
• InChI: InChI=1S/C50H100N2O6/c1-5-9-19-29-47(30-20-10-6-2)33-27-41-57-49(53)35-23-15-13-17-25-38-52(40-44-56-46-45-55-43-37-51)39-26-18-14-16-24-36-50(54)58-42-28-34-48(31-21-11-7-3)32-22-12-8-4/h47-48H,5-46,51H2,1-4H3
• InChIKey: GDCXSKORRFDRHK-UHFFFAOYSA-N
• XLogP: 13.16
• TPSA: 100.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 48
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.36
LogP ≤ 5	13.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-pentylnonyl 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl-[8-oxo-8-(4-pentylnonoxy)octyl]amino]octanoate?

The IUPAC name of 4-pentylnonyl 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl-[8-oxo-8-(4-pentylnonoxy)octyl]amino]octanoate (CID 168892108) is 4-pentylnonyl 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl-[8-oxo-8-(4-pentylnonoxy)octyl]amino]octanoate.

What is the SMILES notation for 4-pentylnonyl 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl-[8-oxo-8-(4-pentylnonoxy)octyl]amino]octanoate?

The canonical SMILES for 4-pentylnonyl 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl-[8-oxo-8-(4-pentylnonoxy)octyl]amino]octanoate is CCCCCC(CCCCC)CCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OCCCC(CCCCC)CCCCC)CCOCCOCCN.

What is the InChIKey of 4-pentylnonyl 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl-[8-oxo-8-(4-pentylnonoxy)octyl]amino]octanoate?

The InChIKey is GDCXSKORRFDRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H100N2O6/c1-5-9-19-29-47(30-20-10-6-2)33-27-41-57-49(53)35-23-15-13-17-25-38-52(40-44-56-46-45-55-43-37-51)39-26-18-14-16-24-36-50(54)58-42-28-34-48(31-21-11-7-3)32-22-12-8-4/h47-48H,5-46,51H2,1-4H3.

What are the key properties of 4-pentylnonyl 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl-[8-oxo-8-(4-pentylnonoxy)octyl]amino]octanoate?

4-pentylnonyl 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl-[8-oxo-8-(4-pentylnonoxy)octyl]amino]octanoate has a molecular weight of 825.36 g/mol, XLogP of 13.16, 48 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-pentylnonyl 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl-[8-oxo-8-(4-pentylnonoxy)octyl]amino]octanoate is sourced from PubChem (CID 168892108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).