2-N,2-N-bis(butoxymethyl)-4-N,6-N-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine

C55H108N8O4 — CID 19090208

About 2-N,2-N-bis(butoxymethyl)-4-N,6-N-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine

2-N,2-N-bis(butoxymethyl)-4-N,6-N-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 19090208) has the molecular formula C55H108N8O4 and a molecular weight of 945.52 g/mol. Its IUPAC name is 2-N,2-N-bis(butoxymethyl)-4-N,6-N-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 2-N,2-N-bis(butoxymethyl)-4-N,6-N-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 19090208
• Molecular Formula: C55H108N8O4
• Molecular Weight: 945.52 g/mol
• Exact Mass: 944.85
• IUPAC Name: 2-N,2-N-bis(butoxymethyl)-4-N,6-N-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine
• SMILES: CCCCCCCCON1C(C)(C)CC(C(CCC)Nc2nc(NC(CCC)C3CC(C)(C)N(OCCCCCCCC)C(C)(C)C3)nc(N(COCCCC)COCCCC)n2)CC1(C)C
• InChI: InChI=1S/C55H108N8O4/c1-15-21-25-27-29-31-37-66-62-52(7,8)39-45(40-53(62,9)10)47(33-19-5)56-49-58-50(60-51(59-49)61(43-64-35-23-17-3)44-65-36-24-18-4)57-48(34-20-6)46-41-54(11,12)63(55(13,14)42-46)67-38-32-30-28-26-22-16-2/h45-48H,15-44H2,1-14H3,(H2,56,57,58,59,60)
• InChIKey: WHAPSEDUGDBSIM-UHFFFAOYSA-N
• XLogP: 14.51
• TPSA: 109.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 37
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.52
LogP ≤ 5	14.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-bis(butoxymethyl)-4-N,6-N-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 2-N,2-N-bis(butoxymethyl)-4-N,6-N-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine (CID 19090208) is 2-N,2-N-bis(butoxymethyl)-4-N,6-N-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 2-N,2-N-bis(butoxymethyl)-4-N,6-N-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 2-N,2-N-bis(butoxymethyl)-4-N,6-N-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine is CCCCCCCCON1C(C)(C)CC(C(CCC)Nc2nc(NC(CCC)C3CC(C)(C)N(OCCCCCCCC)C(C)(C)C3)nc(N(COCCCC)COCCCC)n2)CC1(C)C.

What is the InChIKey of 2-N,2-N-bis(butoxymethyl)-4-N,6-N-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine?

The InChIKey is WHAPSEDUGDBSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H108N8O4/c1-15-21-25-27-29-31-37-66-62-52(7,8)39-45(40-53(62,9)10)47(33-19-5)56-49-58-50(60-51(59-49)61(43-64-35-23-17-3)44-65-36-24-18-4)57-48(34-20-6)46-41-54(11,12)63(55(13,14)42-46)67-38-32-30-28-26-22-16-2/h45-48H,15-44H2,1-14H3,(H2,56,57,58,59,60).

What are the key properties of 2-N,2-N-bis(butoxymethyl)-4-N,6-N-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine?

2-N,2-N-bis(butoxymethyl)-4-N,6-N-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 945.52 g/mol, XLogP of 14.51, 37 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,2-N-bis(butoxymethyl)-4-N,6-N-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 19090208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).