4,6-bis(2-hexyldecoxy)-N-[3-(2-hexyldecoxy)propyl]-1,3,5-triazin-2-amine

C54H106N4O3 — CID 58841535

About 4,6-bis(2-hexyldecoxy)-N-[3-(2-hexyldecoxy)propyl]-1,3,5-triazin-2-amine

4,6-bis(2-hexyldecoxy)-N-[3-(2-hexyldecoxy)propyl]-1,3,5-triazin-2-amine (PubChem CID 58841535) has the molecular formula C54H106N4O3 and a molecular weight of 859.47 g/mol. Its IUPAC name is 4,6-bis(2-hexyldecoxy)-N-[3-(2-hexyldecoxy)propyl]-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: 4,6-bis(2-hexyldecoxy)-N-[3-(2-hexyldecoxy)propyl]-1,3,5-triazin-2-amine
• PubChem CID: 58841535
• Molecular Formula: C54H106N4O3
• Molecular Weight: 859.47 g/mol
• Exact Mass: 858.83
• IUPAC Name: 4,6-bis(2-hexyldecoxy)-N-[3-(2-hexyldecoxy)propyl]-1,3,5-triazin-2-amine
• SMILES: CCCCCCCCC(CCCCCC)COCCCNc1nc(OCC(CCCCCC)CCCCCCCC)nc(OCC(CCCCCC)CCCCCCCC)n1
• InChI: InChI=1S/C54H106N4O3/c1-7-13-19-25-28-34-39-49(38-31-22-16-10-4)46-59-45-37-44-55-52-56-53(60-47-50(40-32-23-17-11-5)42-35-29-26-20-14-8-2)58-54(57-52)61-48-51(41-33-24-18-12-6)43-36-30-27-21-15-9-3/h49-51H,7-48H2,1-6H3,(H,55,56,57,58)
• InChIKey: PTFMMYWFZGDXAM-UHFFFAOYSA-N
• XLogP: 17.46
• TPSA: 78.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 49
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.47
LogP ≤ 5	17.46
H-Bond Donors ≤ 5	1
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 4,6-bis(2-hexyldecoxy)-N-[3-(2-hexyldecoxy)propyl]-1,3,5-triazin-2-amine?

The IUPAC name of 4,6-bis(2-hexyldecoxy)-N-[3-(2-hexyldecoxy)propyl]-1,3,5-triazin-2-amine (CID 58841535) is 4,6-bis(2-hexyldecoxy)-N-[3-(2-hexyldecoxy)propyl]-1,3,5-triazin-2-amine.

What is the SMILES notation for 4,6-bis(2-hexyldecoxy)-N-[3-(2-hexyldecoxy)propyl]-1,3,5-triazin-2-amine?

The canonical SMILES for 4,6-bis(2-hexyldecoxy)-N-[3-(2-hexyldecoxy)propyl]-1,3,5-triazin-2-amine is CCCCCCCCC(CCCCCC)COCCCNc1nc(OCC(CCCCCC)CCCCCCCC)nc(OCC(CCCCCC)CCCCCCCC)n1.

What is the InChIKey of 4,6-bis(2-hexyldecoxy)-N-[3-(2-hexyldecoxy)propyl]-1,3,5-triazin-2-amine?

The InChIKey is PTFMMYWFZGDXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H106N4O3/c1-7-13-19-25-28-34-39-49(38-31-22-16-10-4)46-59-45-37-44-55-52-56-53(60-47-50(40-32-23-17-11-5)42-35-29-26-20-14-8-2)58-54(57-52)61-48-51(41-33-24-18-12-6)43-36-30-27-21-15-9-3/h49-51H,7-48H2,1-6H3,(H,55,56,57,58).

What are the key properties of 4,6-bis(2-hexyldecoxy)-N-[3-(2-hexyldecoxy)propyl]-1,3,5-triazin-2-amine?

4,6-bis(2-hexyldecoxy)-N-[3-(2-hexyldecoxy)propyl]-1,3,5-triazin-2-amine has a molecular weight of 859.47 g/mol, XLogP of 17.46, 49 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-bis(2-hexyldecoxy)-N-[3-(2-hexyldecoxy)propyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 58841535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).