6-[[4,6-bis[butyl-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]hexanoic acid

C47H86N8O4 — CID 15218747

About 6-[[4,6-bis[butyl-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]hexanoic acid

6-[[4,6-bis[butyl-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]hexanoic acid (PubChem CID 15218747) has the molecular formula C47H86N8O4 and a molecular weight of 827.26 g/mol. Its IUPAC name is 6-[[4,6-bis[butyl-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[4,6-bis[butyl-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]hexanoic acid
• PubChem CID: 15218747
• Molecular Formula: C47H86N8O4
• Molecular Weight: 827.26 g/mol
• Exact Mass: 826.68
• IUPAC Name: 6-[[4,6-bis[butyl-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]hexanoic acid
• SMILES: CCCCN(c1nc(NCCCCCC(=O)O)nc(N(CCCC)C2CC(C)(C)N(OC3CCCCC3)C(C)(C)C2)n1)C1CC(C)(C)N(OC2CCCCC2)C(C)(C)C1
• InChI: InChI=1S/C47H86N8O4/c1-11-13-30-52(36-32-44(3,4)54(45(5,6)33-36)58-38-24-18-15-19-25-38)42-49-41(48-29-23-17-22-28-40(56)57)50-43(51-42)53(31-14-12-2)37-34-46(7,8)55(47(9,10)35-37)59-39-26-20-16-21-27-39/h36-39H,11-35H2,1-10H3,(H,56,57)(H,48,49,50,51)
• InChIKey: QBPWFSMCJQWMDM-UHFFFAOYSA-N
• XLogP: 10.71
• TPSA: 119.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.26
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	2
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 6-[[4,6-bis[butyl-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]hexanoic acid?

The IUPAC name of 6-[[4,6-bis[butyl-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]hexanoic acid (CID 15218747) is 6-[[4,6-bis[butyl-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]hexanoic acid.

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

The canonical SMILES for 6-[[4,6-bis[butyl-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]hexanoic acid is CCCCN(c1nc(NCCCCCC(=O)O)nc(N(CCCC)C2CC(C)(C)N(OC3CCCCC3)C(C)(C)C2)n1)C1CC(C)(C)N(OC2CCCCC2)C(C)(C)C1.

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

The InChIKey is QBPWFSMCJQWMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H86N8O4/c1-11-13-30-52(36-32-44(3,4)54(45(5,6)33-36)58-38-24-18-15-19-25-38)42-49-41(48-29-23-17-22-28-40(56)57)50-43(51-42)53(31-14-12-2)37-34-46(7,8)55(47(9,10)35-37)59-39-26-20-16-21-27-39/h36-39H,11-35H2,1-10H3,(H,56,57)(H,48,49,50,51).

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

6-[[4,6-bis[butyl-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]hexanoic acid has a molecular weight of 827.26 g/mol, XLogP of 10.71, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4,6-bis[butyl-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]hexanoic acid is sourced from PubChem (CID 15218747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).