2-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)dodecylamino]-1,3,5-triazin-2-yl]amino]ethanol

C59H112N8O3 — CID 19090228

About 2-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)dodecylamino]-1,3,5-triazin-2-yl]amino]ethanol

2-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)dodecylamino]-1,3,5-triazin-2-yl]amino]ethanol (PubChem CID 19090228) has the molecular formula C59H112N8O3 and a molecular weight of 981.60 g/mol. Its IUPAC name is 2-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)dodecylamino]-1,3,5-triazin-2-yl]amino]ethanol.

Molecular Properties

• Compound Name: 2-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)dodecylamino]-1,3,5-triazin-2-yl]amino]ethanol
• PubChem CID: 19090228
• Molecular Formula: C59H112N8O3
• Molecular Weight: 981.60 g/mol
• Exact Mass: 980.89
• IUPAC Name: 2-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)dodecylamino]-1,3,5-triazin-2-yl]amino]ethanol
• SMILES: CCCCCCCCCCCC(Nc1nc(NCCO)nc(NC(CCCCCCCCCCC)C2CC(C)(C)N(OC3CCCCC3)C(C)(C)C2)n1)C1CC(C)(C)N(OC2CCCCC2)C(C)(C)C1
• InChI: InChI=1S/C59H112N8O3/c1-11-13-15-17-19-21-23-25-33-39-51(47-43-56(3,4)66(57(5,6)44-47)69-49-35-29-27-30-36-49)61-54-63-53(60-41-42-68)64-55(65-54)62-52(40-34-26-24-22-20-18-16-14-12-2)48-45-58(7,8)67(59(9,10)46-48)70-50-37-31-28-32-38-50/h47-52,68H,11-46H2,1-10H3,(H3,60,61,62,63,64,65)
• InChIKey: KKRHFKAJRQFRKB-UHFFFAOYSA-N
• XLogP: 15.75
• TPSA: 119.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 33
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.60
LogP ≤ 5	15.75
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-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)dodecylamino]-1,3,5-triazin-2-yl]amino]ethanol?

The IUPAC name of 2-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)dodecylamino]-1,3,5-triazin-2-yl]amino]ethanol (CID 19090228) is 2-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)dodecylamino]-1,3,5-triazin-2-yl]amino]ethanol.

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

The canonical SMILES for 2-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)dodecylamino]-1,3,5-triazin-2-yl]amino]ethanol is CCCCCCCCCCCC(Nc1nc(NCCO)nc(NC(CCCCCCCCCCC)C2CC(C)(C)N(OC3CCCCC3)C(C)(C)C2)n1)C1CC(C)(C)N(OC2CCCCC2)C(C)(C)C1.

What is the InChIKey of 2-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)dodecylamino]-1,3,5-triazin-2-yl]amino]ethanol?

The InChIKey is KKRHFKAJRQFRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H112N8O3/c1-11-13-15-17-19-21-23-25-33-39-51(47-43-56(3,4)66(57(5,6)44-47)69-49-35-29-27-30-36-49)61-54-63-53(60-41-42-68)64-55(65-54)62-52(40-34-26-24-22-20-18-16-14-12-2)48-45-58(7,8)67(59(9,10)46-48)70-50-37-31-28-32-38-50/h47-52,68H,11-46H2,1-10H3,(H3,60,61,62,63,64,65).

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

2-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)dodecylamino]-1,3,5-triazin-2-yl]amino]ethanol has a molecular weight of 981.60 g/mol, XLogP of 15.75, 33 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-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)dodecylamino]-1,3,5-triazin-2-yl]amino]ethanol is sourced from PubChem (CID 19090228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).