6-(oxiran-2-ylmethoxy)-2-N,4-N-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine

C48H91N7O4 — CID 19090210

About 6-(oxiran-2-ylmethoxy)-2-N,4-N-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine

6-(oxiran-2-ylmethoxy)-2-N,4-N-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine (PubChem CID 19090210) has the molecular formula C48H91N7O4 and a molecular weight of 830.30 g/mol. Its IUPAC name is 6-(oxiran-2-ylmethoxy)-2-N,4-N-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 6-(oxiran-2-ylmethoxy)-2-N,4-N-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine
• PubChem CID: 19090210
• Molecular Formula: C48H91N7O4
• Molecular Weight: 830.30 g/mol
• Exact Mass: 829.71
• IUPAC Name: 6-(oxiran-2-ylmethoxy)-2-N,4-N-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine
• SMILES: CCCCCCCCON1C(C)(C)CC(C(CCC)Nc2nc(NC(CCC)C3CC(C)(C)N(OCCCCCCCC)C(C)(C)C3)nc(OCC3CO3)n2)CC1(C)C
• InChI: InChI=1S/C48H91N7O4/c1-13-17-19-21-23-25-29-58-54-45(5,6)31-37(32-46(54,7)8)40(27-15-3)49-42-51-43(53-44(52-42)57-36-39-35-56-39)50-41(28-16-4)38-33-47(9,10)55(48(11,12)34-38)59-30-26-24-22-20-18-14-2/h37-41H,13-36H2,1-12H3,(H2,49,50,51,52,53)
• InChIKey: BACCQYFGFACNGD-UHFFFAOYSA-N
• XLogP: 11.93
• TPSA: 109.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.30
LogP ≤ 5	11.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(oxiran-2-ylmethoxy)-2-N,4-N-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine?

The IUPAC name of 6-(oxiran-2-ylmethoxy)-2-N,4-N-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine (CID 19090210) is 6-(oxiran-2-ylmethoxy)-2-N,4-N-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 6-(oxiran-2-ylmethoxy)-2-N,4-N-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 6-(oxiran-2-ylmethoxy)-2-N,4-N-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine is CCCCCCCCON1C(C)(C)CC(C(CCC)Nc2nc(NC(CCC)C3CC(C)(C)N(OCCCCCCCC)C(C)(C)C3)nc(OCC3CO3)n2)CC1(C)C.

What is the InChIKey of 6-(oxiran-2-ylmethoxy)-2-N,4-N-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine?

The InChIKey is BACCQYFGFACNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H91N7O4/c1-13-17-19-21-23-25-29-58-54-45(5,6)31-37(32-46(54,7)8)40(27-15-3)49-42-51-43(53-44(52-42)57-36-39-35-56-39)50-41(28-16-4)38-33-47(9,10)55(48(11,12)34-38)59-30-26-24-22-20-18-14-2/h37-41H,13-36H2,1-12H3,(H2,49,50,51,52,53).

What are the key properties of 6-(oxiran-2-ylmethoxy)-2-N,4-N-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine?

6-(oxiran-2-ylmethoxy)-2-N,4-N-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 830.30 g/mol, XLogP of 11.93, 29 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(oxiran-2-ylmethoxy)-2-N,4-N-bis[1-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 19090210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).