2-N,4-N-didodecoxy-6-N-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)propyl]-1,3,5-triazine-2,4,6-triamine

C39H62F16N6O3 — CID 58841538

About 2-N,4-N-didodecoxy-6-N-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)propyl]-1,3,5-triazine-2,4,6-triamine

2-N,4-N-didodecoxy-6-N-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)propyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 58841538) has the molecular formula C39H62F16N6O3 and a molecular weight of 966.93 g/mol. Its IUPAC name is 2-N,4-N-didodecoxy-6-N-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)propyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 2-N,4-N-didodecoxy-6-N-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)propyl]-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 58841538
• Molecular Formula: C39H62F16N6O3
• Molecular Weight: 966.93 g/mol
• Exact Mass: 966.46
• IUPAC Name: 2-N,4-N-didodecoxy-6-N-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)propyl]-1,3,5-triazine-2,4,6-triamine
• SMILES: CCCCCCCCCCCCONc1nc(NCCCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)nc(NOCCCCCCCCCCCC)n1
• InChI: InChI=1S/C39H62F16N6O3/c1-3-5-7-9-11-13-15-17-19-21-26-63-60-31-57-30(58-32(59-31)61-64-27-22-20-18-16-14-12-10-8-6-4-2)56-24-23-25-62-28-33(42,43)35(46,47)37(50,51)39(54,55)38(52,53)36(48,49)34(44,45)29(40)41/h29H,3-28H2,1-2H3,(H3,56,57,58,59,60,61)
• InChIKey: HUKDEJRBICGJKW-UHFFFAOYSA-N
• XLogP: 13.93
• TPSA: 102.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 40
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.93
LogP ≤ 5	13.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-didodecoxy-6-N-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)propyl]-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 2-N,4-N-didodecoxy-6-N-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)propyl]-1,3,5-triazine-2,4,6-triamine (CID 58841538) is 2-N,4-N-didodecoxy-6-N-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)propyl]-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 2-N,4-N-didodecoxy-6-N-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)propyl]-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 2-N,4-N-didodecoxy-6-N-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)propyl]-1,3,5-triazine-2,4,6-triamine is CCCCCCCCCCCCONc1nc(NCCCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)nc(NOCCCCCCCCCCCC)n1.

What is the InChIKey of 2-N,4-N-didodecoxy-6-N-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)propyl]-1,3,5-triazine-2,4,6-triamine?

The InChIKey is HUKDEJRBICGJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H62F16N6O3/c1-3-5-7-9-11-13-15-17-19-21-26-63-60-31-57-30(58-32(59-31)61-64-27-22-20-18-16-14-12-10-8-6-4-2)56-24-23-25-62-28-33(42,43)35(46,47)37(50,51)39(54,55)38(52,53)36(48,49)34(44,45)29(40)41/h29H,3-28H2,1-2H3,(H3,56,57,58,59,60,61).

What are the key properties of 2-N,4-N-didodecoxy-6-N-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)propyl]-1,3,5-triazine-2,4,6-triamine?

2-N,4-N-didodecoxy-6-N-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)propyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 966.93 g/mol, XLogP of 13.93, 40 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,4-N-didodecoxy-6-N-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)propyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 58841538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).