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

C47H90N8O4 — CID 19090187

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

2-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]acetic acid (PubChem CID 19090187) has the molecular formula C47H90N8O4 and a molecular weight of 831.29 g/mol. Its IUPAC name is 2-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]acetic acid
• PubChem CID: 19090187
• Molecular Formula: C47H90N8O4
• Molecular Weight: 831.29 g/mol
• Exact Mass: 830.71
• IUPAC Name: 2-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]acetic acid
• SMILES: CCCCCCCCON1C(C)(C)CC(C(CCC)Nc2nc(NCC(=O)O)nc(NC(CCC)C3CC(C)(C)N(OCCCCCCCC)C(C)(C)C3)n2)CC1(C)C
• InChI: InChI=1S/C47H90N8O4/c1-13-17-19-21-23-25-29-58-54-44(5,6)31-36(32-45(54,7)8)38(27-15-3)49-42-51-41(48-35-40(56)57)52-43(53-42)50-39(28-16-4)37-33-46(9,10)55(47(11,12)34-37)59-30-26-24-22-20-18-14-2/h36-39H,13-35H2,1-12H3,(H,56,57)(H3,48,49,50,51,52,53)
• InChIKey: MVHAKOGDNVDOST-UHFFFAOYSA-N
• XLogP: 11.65
• TPSA: 137.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.29
LogP ≤ 5	11.65
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-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]acetic acid?

The IUPAC name of 2-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]acetic acid (CID 19090187) is 2-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]acetic acid.

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

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

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

The InChIKey is MVHAKOGDNVDOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H90N8O4/c1-13-17-19-21-23-25-29-58-54-44(5,6)31-36(32-45(54,7)8)38(27-15-3)49-42-51-41(48-35-40(56)57)52-43(53-42)50-39(28-16-4)37-33-46(9,10)55(47(11,12)34-37)59-30-26-24-22-20-18-14-2/h36-39H,13-35H2,1-12H3,(H,56,57)(H3,48,49,50,51,52,53).

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

2-[[4,6-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]acetic acid has a molecular weight of 831.29 g/mol, XLogP of 11.65, 29 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-octoxypiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]acetic acid is sourced from PubChem (CID 19090187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).