3-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propanoic acid

C48H92N8O4 — CID 19090252

About 3-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propanoic acid

3-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propanoic acid (PubChem CID 19090252) has the molecular formula C48H92N8O4 and a molecular weight of 845.32 g/mol. Its IUPAC name is 3-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propanoic acid
• PubChem CID: 19090252
• Molecular Formula: C48H92N8O4
• Molecular Weight: 845.32 g/mol
• Exact Mass: 844.72
• IUPAC Name: 3-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propanoic acid
• SMILES: CCCCCCCCON1C(C)(C)CC(C(CCC)Nc2nc(NCCC(=O)O)nc(NC(CCC)C3CC(C)(C)N(OCCCCCCCC)C(C)(C)C3)n2)CC1(C)C
• InChI: InChI=1S/C48H92N8O4/c1-13-17-19-21-23-25-31-59-55-45(5,6)33-37(34-46(55,7)8)39(27-15-3)50-43-52-42(49-30-29-41(57)58)53-44(54-43)51-40(28-16-4)38-35-47(9,10)56(48(11,12)36-38)60-32-26-24-22-20-18-14-2/h37-40H,13-36H2,1-12H3,(H,57,58)(H3,49,50,51,52,53,54)
• InChIKey: OGWYTMJWOGZFJU-UHFFFAOYSA-N
• XLogP: 12.04
• TPSA: 137.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.32
LogP ≤ 5	12.04
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 3-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propanoic acid?

The IUPAC name of 3-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propanoic acid (CID 19090252) is 3-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propanoic acid.

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

The canonical SMILES for 3-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propanoic acid is CCCCCCCCON1C(C)(C)CC(C(CCC)Nc2nc(NCCC(=O)O)nc(NC(CCC)C3CC(C)(C)N(OCCCCCCCC)C(C)(C)C3)n2)CC1(C)C.

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

The InChIKey is OGWYTMJWOGZFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H92N8O4/c1-13-17-19-21-23-25-31-59-55-45(5,6)33-37(34-46(55,7)8)39(27-15-3)50-43-52-42(49-30-29-41(57)58)53-44(54-43)51-40(28-16-4)38-35-47(9,10)56(48(11,12)36-38)60-32-26-24-22-20-18-14-2/h37-40H,13-36H2,1-12H3,(H,57,58)(H3,49,50,51,52,53,54).

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

3-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propanoic acid has a molecular weight of 845.32 g/mol, XLogP of 12.04, 30 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]propanoic acid is sourced from PubChem (CID 19090252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).