4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-(2-phenylethyl)-2-N-[[2-(2-phenylethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine

C32H41N7O2 — CID 23787613

About 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-(2-phenylethyl)-2-N-[[2-(2-phenylethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine

4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-(2-phenylethyl)-2-N-[[2-(2-phenylethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 23787613) has the molecular formula C32H41N7O2 and a molecular weight of 555.73 g/mol. Its IUPAC name is 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-(2-phenylethyl)-2-N-[[2-(2-phenylethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-(2-phenylethyl)-2-N-[[2-(2-phenylethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 23787613
• Molecular Formula: C32H41N7O2
• Molecular Weight: 555.73 g/mol
• Exact Mass: 555.33
• IUPAC Name: 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-(2-phenylethyl)-2-N-[[2-(2-phenylethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine
• SMILES: NCCOCCOCCNc1nc(NCCc2ccccc2)nc(NCc2ccccc2CCc2ccccc2)n1
• InChI: InChI=1S/C32H41N7O2/c33-18-21-40-23-24-41-22-20-35-31-37-30(34-19-17-27-11-5-2-6-12-27)38-32(39-31)36-25-29-14-8-7-13-28(29)16-15-26-9-3-1-4-10-26/h1-14H,15-25,33H2,(H3,34,35,36,37,38,39)
• InChIKey: QTYBVCFGUHCSSJ-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 119.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.73
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-(2-phenylethyl)-2-N-[[2-(2-phenylethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-(2-phenylethyl)-2-N-[[2-(2-phenylethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine (CID 23787613) is 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-(2-phenylethyl)-2-N-[[2-(2-phenylethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-(2-phenylethyl)-2-N-[[2-(2-phenylethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-(2-phenylethyl)-2-N-[[2-(2-phenylethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine is NCCOCCOCCNc1nc(NCCc2ccccc2)nc(NCc2ccccc2CCc2ccccc2)n1.

What is the InChIKey of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-(2-phenylethyl)-2-N-[[2-(2-phenylethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine?

The InChIKey is QTYBVCFGUHCSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N7O2/c33-18-21-40-23-24-41-22-20-35-31-37-30(34-19-17-27-11-5-2-6-12-27)38-32(39-31)36-25-29-14-8-7-13-28(29)16-15-26-9-3-1-4-10-26/h1-14H,15-25,33H2,(H3,34,35,36,37,38,39).

What are the key properties of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-(2-phenylethyl)-2-N-[[2-(2-phenylethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine?

4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-(2-phenylethyl)-2-N-[[2-(2-phenylethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 555.73 g/mol, XLogP of 4.33, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-N-(2-phenylethyl)-2-N-[[2-(2-phenylethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 23787613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).