2-N,4-N,6-N-tris[3-[2-[2-[2-(2-octyldodecoxy)propoxy]propoxy]propoxy]propyl]-1,3,5-triazine-2,4,6-triamine

C99H198N6O12 — CID 58841539

About 2-N,4-N,6-N-tris[3-[2-[2-[2-(2-octyldodecoxy)propoxy]propoxy]propoxy]propyl]-1,3,5-triazine-2,4,6-triamine

2-N,4-N,6-N-tris[3-[2-[2-[2-(2-octyldodecoxy)propoxy]propoxy]propoxy]propyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 58841539) has the molecular formula C99H198N6O12 and a molecular weight of 1664.70 g/mol. Its IUPAC name is 2-N,4-N,6-N-tris[3-[2-[2-[2-(2-octyldodecoxy)propoxy]propoxy]propoxy]propyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 2-N,4-N,6-N-tris[3-[2-[2-[2-(2-octyldodecoxy)propoxy]propoxy]propoxy]propyl]-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 58841539
• Molecular Formula: C99H198N6O12
• Molecular Weight: 1664.70 g/mol
• Exact Mass: 1663.51
• IUPAC Name: 2-N,4-N,6-N-tris[3-[2-[2-[2-(2-octyldodecoxy)propoxy]propoxy]propoxy]propyl]-1,3,5-triazine-2,4,6-triamine
• SMILES: CCCCCCCCCCC(CCCCCCCC)COC(C)COC(C)COC(C)COCCCNc1nc(NCCCOCC(C)OCC(C)OCC(C)OCC(CCCCCCCC)CCCCCCCCCC)nc(NCCCOCC(C)OCC(C)OCC(C)OCC(CCCCCCCC)CCCCCCCCCC)n1
• InChI: InChI=1S/C99H198N6O12/c1-16-22-28-34-40-43-49-55-64-94(61-52-46-37-31-25-19-4)82-115-91(13)79-112-88(10)76-109-85(7)73-106-70-58-67-100-97-103-98(101-68-59-71-107-74-86(8)110-77-89(11)113-80-92(14)116-83-95(62-53-47-38-32-26-20-5)65-56-50-44-41-35-29-23-17-2)105-99(104-97)102-69-60-72-108-75-87(9)111-78-90(12)114-81-93(15)117-84-96(63-54-48-39-33-27-21-6)66-57-51-45-42-36-30-24-18-3/h85-96H,16-84H2,1-15H3,(H3,100,101,102,103,104,105)
• InChIKey: RHAUXOSZTSOAPY-UHFFFAOYSA-N
• XLogP: 26.67
• TPSA: 185.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 96
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1664.70
LogP ≤ 5	26.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-N,4-N,6-N-tris[3-[2-[2-[2-(2-octyldodecoxy)propoxy]propoxy]propoxy]propyl]-1,3,5-triazine-2,4,6-triamine (CID 58841539) is 2-N,4-N,6-N-tris[3-[2-[2-[2-(2-octyldodecoxy)propoxy]propoxy]propoxy]propyl]-1,3,5-triazine-2,4,6-triamine.

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

The canonical SMILES for 2-N,4-N,6-N-tris[3-[2-[2-[2-(2-octyldodecoxy)propoxy]propoxy]propoxy]propyl]-1,3,5-triazine-2,4,6-triamine is CCCCCCCCCCC(CCCCCCCC)COC(C)COC(C)COC(C)COCCCNc1nc(NCCCOCC(C)OCC(C)OCC(C)OCC(CCCCCCCC)CCCCCCCCCC)nc(NCCCOCC(C)OCC(C)OCC(C)OCC(CCCCCCCC)CCCCCCCCCC)n1.

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

The InChIKey is RHAUXOSZTSOAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H198N6O12/c1-16-22-28-34-40-43-49-55-64-94(61-52-46-37-31-25-19-4)82-115-91(13)79-112-88(10)76-109-85(7)73-106-70-58-67-100-97-103-98(101-68-59-71-107-74-86(8)110-77-89(11)113-80-92(14)116-83-95(62-53-47-38-32-26-20-5)65-56-50-44-41-35-29-23-17-2)105-99(104-97)102-69-60-72-108-75-87(9)111-78-90(12)114-81-93(15)117-84-96(63-54-48-39-33-27-21-6)66-57-51-45-42-36-30-24-18-3/h85-96H,16-84H2,1-15H3,(H3,100,101,102,103,104,105).

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

2-N,4-N,6-N-tris[3-[2-[2-[2-(2-octyldodecoxy)propoxy]propoxy]propoxy]propyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 1664.70 g/mol, XLogP of 26.67, 96 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,4-N,6-N-tris[3-[2-[2-[2-(2-octyldodecoxy)propoxy]propoxy]propoxy]propyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 58841539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).