N-[2-[2-[2-[2-(octadeca-9,12-dienoylamino)ethylamino]ethylamino]ethylamino]ethyl]octadeca-9,12-dienamide

C44H83N5O2 — CID 57356255

About N-[2-[2-[2-[2-(octadeca-9,12-dienoylamino)ethylamino]ethylamino]ethylamino]ethyl]octadeca-9,12-dienamide

N-[2-[2-[2-[2-(octadeca-9,12-dienoylamino)ethylamino]ethylamino]ethylamino]ethyl]octadeca-9,12-dienamide (PubChem CID 57356255) has the molecular formula C44H83N5O2 and a molecular weight of 714.18 g/mol. Its IUPAC name is N-[2-[2-[2-[2-(octadeca-9,12-dienoylamino)ethylamino]ethylamino]ethylamino]ethyl]octadeca-9,12-dienamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-(octadeca-9,12-dienoylamino)ethylamino]ethylamino]ethylamino]ethyl]octadeca-9,12-dienamide
• PubChem CID: 57356255
• Molecular Formula: C44H83N5O2
• Molecular Weight: 714.18 g/mol
• Exact Mass: 713.65
• IUPAC Name: N-[2-[2-[2-[2-(octadeca-9,12-dienoylamino)ethylamino]ethylamino]ethylamino]ethyl]octadeca-9,12-dienamide
• SMILES: CCCCCC=CCC=CCCCCCCCC(=O)NCCNCCNCCNCCNC(=O)CCCCCCCC=CCC=CCCCCC
• InChI: InChI=1S/C44H83N5O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(50)48-41-39-46-37-35-45-36-38-47-40-42-49-44(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,45-47H,3-10,15-16,21-42H2,1-2H3,(H,48,50)(H,49,51)
• InChIKey: VKQJCYCXUGUKQJ-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 94.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 40
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.18
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-(octadeca-9,12-dienoylamino)ethylamino]ethylamino]ethylamino]ethyl]octadeca-9,12-dienamide?

The IUPAC name of N-[2-[2-[2-[2-(octadeca-9,12-dienoylamino)ethylamino]ethylamino]ethylamino]ethyl]octadeca-9,12-dienamide (CID 57356255) is N-[2-[2-[2-[2-(octadeca-9,12-dienoylamino)ethylamino]ethylamino]ethylamino]ethyl]octadeca-9,12-dienamide.

What is the SMILES notation for N-[2-[2-[2-[2-(octadeca-9,12-dienoylamino)ethylamino]ethylamino]ethylamino]ethyl]octadeca-9,12-dienamide?

The canonical SMILES for N-[2-[2-[2-[2-(octadeca-9,12-dienoylamino)ethylamino]ethylamino]ethylamino]ethyl]octadeca-9,12-dienamide is CCCCCC=CCC=CCCCCCCCC(=O)NCCNCCNCCNCCNC(=O)CCCCCCCC=CCC=CCCCCC.

What is the InChIKey of N-[2-[2-[2-[2-(octadeca-9,12-dienoylamino)ethylamino]ethylamino]ethylamino]ethyl]octadeca-9,12-dienamide?

The InChIKey is VKQJCYCXUGUKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H83N5O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(50)48-41-39-46-37-35-45-36-38-47-40-42-49-44(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,45-47H,3-10,15-16,21-42H2,1-2H3,(H,48,50)(H,49,51).

What are the key properties of N-[2-[2-[2-[2-(octadeca-9,12-dienoylamino)ethylamino]ethylamino]ethylamino]ethyl]octadeca-9,12-dienamide?

N-[2-[2-[2-[2-(octadeca-9,12-dienoylamino)ethylamino]ethylamino]ethylamino]ethyl]octadeca-9,12-dienamide has a molecular weight of 714.18 g/mol, XLogP of 9.61, 40 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-(octadeca-9,12-dienoylamino)ethylamino]ethylamino]ethylamino]ethyl]octadeca-9,12-dienamide is sourced from PubChem (CID 57356255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).