2-(2-amino-2-oxoethoxy)-N-[3-[3-[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]propoxy]propyl]-N-octyldecanamide

C46H90N4O7 — CID 87502527

About 2-(2-amino-2-oxoethoxy)-N-[3-[3-[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]propoxy]propyl]-N-octyldecanamide

2-(2-amino-2-oxoethoxy)-N-[3-[3-[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]propoxy]propyl]-N-octyldecanamide (PubChem CID 87502527) has the molecular formula C46H90N4O7 and a molecular weight of 811.25 g/mol. Its IUPAC name is 2-(2-amino-2-oxoethoxy)-N-[3-[3-[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]propoxy]propyl]-N-octyldecanamide.

Molecular Properties

• Compound Name: 2-(2-amino-2-oxoethoxy)-N-[3-[3-[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]propoxy]propyl]-N-octyldecanamide
• PubChem CID: 87502527
• Molecular Formula: C46H90N4O7
• Molecular Weight: 811.25 g/mol
• Exact Mass: 810.68
• IUPAC Name: 2-(2-amino-2-oxoethoxy)-N-[3-[3-[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]propoxy]propyl]-N-octyldecanamide
• SMILES: CCCCCCCCC(OCC(N)=O)C(=O)N(CCCCCCCC)CCCOCCCNC(=O)COCC(=O)N(CCCCCCCC)CCCCCCCC
• InChI: InChI=1S/C46H90N4O7/c1-5-9-13-17-21-25-31-42(57-39-43(47)51)46(54)50(35-28-24-20-16-12-8-4)36-30-38-55-37-29-32-48-44(52)40-56-41-45(53)49(33-26-22-18-14-10-6-2)34-27-23-19-15-11-7-3/h42H,5-41H2,1-4H3,(H2,47,51)(H,48,52)
• InChIKey: LFOFIFXXYDCYAI-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 140.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 44
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.25
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-2-oxoethoxy)-N-[3-[3-[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]propoxy]propyl]-N-octyldecanamide?

The IUPAC name of 2-(2-amino-2-oxoethoxy)-N-[3-[3-[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]propoxy]propyl]-N-octyldecanamide (CID 87502527) is 2-(2-amino-2-oxoethoxy)-N-[3-[3-[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]propoxy]propyl]-N-octyldecanamide.

What is the SMILES notation for 2-(2-amino-2-oxoethoxy)-N-[3-[3-[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]propoxy]propyl]-N-octyldecanamide?

The canonical SMILES for 2-(2-amino-2-oxoethoxy)-N-[3-[3-[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]propoxy]propyl]-N-octyldecanamide is CCCCCCCCC(OCC(N)=O)C(=O)N(CCCCCCCC)CCCOCCCNC(=O)COCC(=O)N(CCCCCCCC)CCCCCCCC.

What is the InChIKey of 2-(2-amino-2-oxoethoxy)-N-[3-[3-[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]propoxy]propyl]-N-octyldecanamide?

The InChIKey is LFOFIFXXYDCYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H90N4O7/c1-5-9-13-17-21-25-31-42(57-39-43(47)51)46(54)50(35-28-24-20-16-12-8-4)36-30-38-55-37-29-32-48-44(52)40-56-41-45(53)49(33-26-22-18-14-10-6-2)34-27-23-19-15-11-7-3/h42H,5-41H2,1-4H3,(H2,47,51)(H,48,52).

What are the key properties of 2-(2-amino-2-oxoethoxy)-N-[3-[3-[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]propoxy]propyl]-N-octyldecanamide?

2-(2-amino-2-oxoethoxy)-N-[3-[3-[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]propoxy]propyl]-N-octyldecanamide has a molecular weight of 811.25 g/mol, XLogP of 9.28, 44 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-2-oxoethoxy)-N-[3-[3-[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]propoxy]propyl]-N-octyldecanamide is sourced from PubChem (CID 87502527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).