2-N,4-N-dibutyl-6-N-[(hexylamino)methyl]-2-N,4-N-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine

C38H75N9 — CID 58004437

About 2-N,4-N-dibutyl-6-N-[(hexylamino)methyl]-2-N,4-N-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine

2-N,4-N-dibutyl-6-N-[(hexylamino)methyl]-2-N,4-N-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 58004437) has the molecular formula C38H75N9 and a molecular weight of 658.08 g/mol. Its IUPAC name is 2-N,4-N-dibutyl-6-N-[(hexylamino)methyl]-2-N,4-N-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 2-N,4-N-dibutyl-6-N-[(hexylamino)methyl]-2-N,4-N-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 58004437
• Molecular Formula: C38H75N9
• Molecular Weight: 658.08 g/mol
• Exact Mass: 657.61
• IUPAC Name: 2-N,4-N-dibutyl-6-N-[(hexylamino)methyl]-2-N,4-N-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine
• SMILES: CCCCCCNCNc1nc(N(CCCC)C2CC(C)(C)N(C)C(C)(C)C2)nc(N(CCCC)C2CC(C)(C)N(C)C(C)(C)C2)n1
• InChI: InChI=1S/C38H75N9/c1-14-17-20-21-22-39-29-40-32-41-33(46(23-18-15-2)30-25-35(4,5)44(12)36(6,7)26-30)43-34(42-32)47(24-19-16-3)31-27-37(8,9)45(13)38(10,11)28-31/h30-31,39H,14-29H2,1-13H3,(H,40,41,42,43)
• InChIKey: PCWZIDYOLURWOC-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 75.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.08
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-dibutyl-6-N-[(hexylamino)methyl]-2-N,4-N-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 2-N,4-N-dibutyl-6-N-[(hexylamino)methyl]-2-N,4-N-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine (CID 58004437) is 2-N,4-N-dibutyl-6-N-[(hexylamino)methyl]-2-N,4-N-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 2-N,4-N-dibutyl-6-N-[(hexylamino)methyl]-2-N,4-N-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 2-N,4-N-dibutyl-6-N-[(hexylamino)methyl]-2-N,4-N-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine is CCCCCCNCNc1nc(N(CCCC)C2CC(C)(C)N(C)C(C)(C)C2)nc(N(CCCC)C2CC(C)(C)N(C)C(C)(C)C2)n1.

What is the InChIKey of 2-N,4-N-dibutyl-6-N-[(hexylamino)methyl]-2-N,4-N-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine?

The InChIKey is PCWZIDYOLURWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H75N9/c1-14-17-20-21-22-39-29-40-32-41-33(46(23-18-15-2)30-25-35(4,5)44(12)36(6,7)26-30)43-34(42-32)47(24-19-16-3)31-27-37(8,9)45(13)38(10,11)28-31/h30-31,39H,14-29H2,1-13H3,(H,40,41,42,43).

What are the key properties of 2-N,4-N-dibutyl-6-N-[(hexylamino)methyl]-2-N,4-N-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine?

2-N,4-N-dibutyl-6-N-[(hexylamino)methyl]-2-N,4-N-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 658.08 g/mol, XLogP of 7.93, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,4-N-dibutyl-6-N-[(hexylamino)methyl]-2-N,4-N-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 58004437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).