2-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octadecoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]ethanol

C67H132N8O3 — CID 19090178

About 2-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octadecoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]ethanol

2-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octadecoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]ethanol (PubChem CID 19090178) has the molecular formula C67H132N8O3 and a molecular weight of 1097.85 g/mol. Its IUPAC name is 2-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octadecoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]ethanol.

Molecular Properties

• Compound Name: 2-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octadecoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]ethanol
• PubChem CID: 19090178
• Molecular Formula: C67H132N8O3
• Molecular Weight: 1097.85 g/mol
• Exact Mass: 1097.04
• IUPAC Name: 2-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octadecoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]ethanol
• SMILES: CCCCCCCCCCCCCCCCCCON1C(C)(C)CC(C(CCC)Nc2nc(NCCO)nc(NC(CCC)C3CC(C)(C)N(OCCCCCCCCCCCCCCCCCC)C(C)(C)C3)n2)CC1(C)C
• InChI: InChI=1S/C67H132N8O3/c1-13-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-51-77-74-64(5,6)53-57(54-65(74,7)8)59(47-15-3)69-62-71-61(68-49-50-76)72-63(73-62)70-60(48-16-4)58-55-66(9,10)75(67(11,12)56-58)78-52-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-14-2/h57-60,76H,13-56H2,1-12H3,(H3,68,69,70,71,72,73)
• InChIKey: PKGNLSNOJFEZQP-UHFFFAOYSA-N
• XLogP: 19.36
• TPSA: 119.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 49
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.85
LogP ≤ 5	19.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octadecoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]ethanol?

The IUPAC name of 2-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octadecoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]ethanol (CID 19090178) is 2-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octadecoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]ethanol.

What is the SMILES notation for 2-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octadecoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]ethanol?

The canonical SMILES for 2-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octadecoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]ethanol is CCCCCCCCCCCCCCCCCCON1C(C)(C)CC(C(CCC)Nc2nc(NCCO)nc(NC(CCC)C3CC(C)(C)N(OCCCCCCCCCCCCCCCCCC)C(C)(C)C3)n2)CC1(C)C.

What is the InChIKey of 2-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octadecoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]ethanol?

The InChIKey is PKGNLSNOJFEZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H132N8O3/c1-13-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-51-77-74-64(5,6)53-57(54-65(74,7)8)59(47-15-3)69-62-71-61(68-49-50-76)72-63(73-62)70-60(48-16-4)58-55-66(9,10)75(67(11,12)56-58)78-52-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-14-2/h57-60,76H,13-56H2,1-12H3,(H3,68,69,70,71,72,73).

What are the key properties of 2-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octadecoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]ethanol?

2-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octadecoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]ethanol has a molecular weight of 1097.85 g/mol, XLogP of 19.36, 49 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octadecoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]ethanol is sourced from PubChem (CID 19090178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).