6-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1,3,5-triazine-2,4-diamine

C36H63N5O15 — CID 102282602

About 6-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1,3,5-triazine-2,4-diamine

6-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 102282602) has the molecular formula C36H63N5O15 and a molecular weight of 805.92 g/mol. Its IUPAC name is 6-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 6-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1,3,5-triazine-2,4-diamine
• PubChem CID: 102282602
• Molecular Formula: C36H63N5O15
• Molecular Weight: 805.92 g/mol
• Exact Mass: 805.43
• IUPAC Name: 6-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1,3,5-triazine-2,4-diamine
• SMILES: COCCOCCOCCOCCOc1cc(-c2nc(N)nc(N)n2)cc(OCCOCCOCCOCCOC)c1OCCOCCOCCOCCOC
• InChI: InChI=1S/C36H63N5O15/c1-42-4-7-45-10-13-48-16-19-51-22-25-54-31-28-30(34-39-35(37)41-36(38)40-34)29-32(55-26-23-52-20-17-49-14-11-46-8-5-43-2)33(31)56-27-24-53-21-18-50-15-12-47-9-6-44-3/h28-29H,4-27H2,1-3H3,(H4,37,38,39,40,41)
• InChIKey: ADXCUAUVHQOUIT-UHFFFAOYSA-N
• XLogP: 0.93
• TPSA: 229.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 40
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.92
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1,3,5-triazine-2,4-diamine?

The IUPAC name of 6-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1,3,5-triazine-2,4-diamine (CID 102282602) is 6-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 6-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 6-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1,3,5-triazine-2,4-diamine is COCCOCCOCCOCCOc1cc(-c2nc(N)nc(N)n2)cc(OCCOCCOCCOCCOC)c1OCCOCCOCCOCCOC.

What is the InChIKey of 6-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1,3,5-triazine-2,4-diamine?

The InChIKey is ADXCUAUVHQOUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H63N5O15/c1-42-4-7-45-10-13-48-16-19-51-22-25-54-31-28-30(34-39-35(37)41-36(38)40-34)29-32(55-26-23-52-20-17-49-14-11-46-8-5-43-2)33(31)56-27-24-53-21-18-50-15-12-47-9-6-44-3/h28-29H,4-27H2,1-3H3,(H4,37,38,39,40,41).

What are the key properties of 6-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1,3,5-triazine-2,4-diamine?

6-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 805.92 g/mol, XLogP of 0.93, 40 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 102282602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).