6-N-[3-[2-(2-dodecoxyethoxy)ethoxy]propyl]-2-N,4-N-bis[3-(2-octyldodecoxy)propyl]-1,3,5-triazine-2,4,6-triamine

C68H136N6O5 — CID 58841550

About 6-N-[3-[2-(2-dodecoxyethoxy)ethoxy]propyl]-2-N,4-N-bis[3-(2-octyldodecoxy)propyl]-1,3,5-triazine-2,4,6-triamine

6-N-[3-[2-(2-dodecoxyethoxy)ethoxy]propyl]-2-N,4-N-bis[3-(2-octyldodecoxy)propyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 58841550) has the molecular formula C68H136N6O5 and a molecular weight of 1117.87 g/mol. Its IUPAC name is 6-N-[3-[2-(2-dodecoxyethoxy)ethoxy]propyl]-2-N,4-N-bis[3-(2-octyldodecoxy)propyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 6-N-[3-[2-(2-dodecoxyethoxy)ethoxy]propyl]-2-N,4-N-bis[3-(2-octyldodecoxy)propyl]-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 58841550
• Molecular Formula: C68H136N6O5
• Molecular Weight: 1117.87 g/mol
• Exact Mass: 1117.06
• IUPAC Name: 6-N-[3-[2-(2-dodecoxyethoxy)ethoxy]propyl]-2-N,4-N-bis[3-(2-octyldodecoxy)propyl]-1,3,5-triazine-2,4,6-triamine
• SMILES: CCCCCCCCCCCCOCCOCCOCCCNc1nc(NCCCOCC(CCCCCCCC)CCCCCCCCCC)nc(NCCCOCC(CCCCCCCC)CCCCCCCCCC)n1
• InChI: InChI=1S/C68H136N6O5/c1-6-11-16-21-26-29-30-33-38-43-54-75-58-60-77-61-59-76-55-44-51-69-66-72-67(70-52-45-56-78-62-64(47-39-34-24-19-14-9-4)49-41-36-31-27-22-17-12-7-2)74-68(73-66)71-53-46-57-79-63-65(48-40-35-25-20-15-10-5)50-42-37-32-28-23-18-13-8-3/h64-65H,6-63H2,1-5H3,(H3,69,70,71,72,73,74)
• InChIKey: RMWZVVVXWJXANI-UHFFFAOYSA-N
• XLogP: 20.08
• TPSA: 120.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 68
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.87
LogP ≤ 5	20.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N-[3-[2-(2-dodecoxyethoxy)ethoxy]propyl]-2-N,4-N-bis[3-(2-octyldodecoxy)propyl]-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 6-N-[3-[2-(2-dodecoxyethoxy)ethoxy]propyl]-2-N,4-N-bis[3-(2-octyldodecoxy)propyl]-1,3,5-triazine-2,4,6-triamine (CID 58841550) is 6-N-[3-[2-(2-dodecoxyethoxy)ethoxy]propyl]-2-N,4-N-bis[3-(2-octyldodecoxy)propyl]-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 6-N-[3-[2-(2-dodecoxyethoxy)ethoxy]propyl]-2-N,4-N-bis[3-(2-octyldodecoxy)propyl]-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 6-N-[3-[2-(2-dodecoxyethoxy)ethoxy]propyl]-2-N,4-N-bis[3-(2-octyldodecoxy)propyl]-1,3,5-triazine-2,4,6-triamine is CCCCCCCCCCCCOCCOCCOCCCNc1nc(NCCCOCC(CCCCCCCC)CCCCCCCCCC)nc(NCCCOCC(CCCCCCCC)CCCCCCCCCC)n1.

What is the InChIKey of 6-N-[3-[2-(2-dodecoxyethoxy)ethoxy]propyl]-2-N,4-N-bis[3-(2-octyldodecoxy)propyl]-1,3,5-triazine-2,4,6-triamine?

The InChIKey is RMWZVVVXWJXANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H136N6O5/c1-6-11-16-21-26-29-30-33-38-43-54-75-58-60-77-61-59-76-55-44-51-69-66-72-67(70-52-45-56-78-62-64(47-39-34-24-19-14-9-4)49-41-36-31-27-22-17-12-7-2)74-68(73-66)71-53-46-57-79-63-65(48-40-35-25-20-15-10-5)50-42-37-32-28-23-18-13-8-3/h64-65H,6-63H2,1-5H3,(H3,69,70,71,72,73,74).

What are the key properties of 6-N-[3-[2-(2-dodecoxyethoxy)ethoxy]propyl]-2-N,4-N-bis[3-(2-octyldodecoxy)propyl]-1,3,5-triazine-2,4,6-triamine?

6-N-[3-[2-(2-dodecoxyethoxy)ethoxy]propyl]-2-N,4-N-bis[3-(2-octyldodecoxy)propyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 1117.87 g/mol, XLogP of 20.08, 68 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[3-[2-(2-dodecoxyethoxy)ethoxy]propyl]-2-N,4-N-bis[3-(2-octyldodecoxy)propyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 58841550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).