2-N,4-N-dibutyl-6-N-[(dodecylamino)methyl]-2-N,4-N-bis(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine;methane

C44H91N9 — CID 157287133

About 2-N,4-N-dibutyl-6-N-[(dodecylamino)methyl]-2-N,4-N-bis(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine;methane

2-N,4-N-dibutyl-6-N-[(dodecylamino)methyl]-2-N,4-N-bis(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine;methane (PubChem CID 157287133) has the molecular formula C44H91N9 and a molecular weight of 746.27 g/mol. Its IUPAC name is 2-N,4-N-dibutyl-6-N-[(dodecylamino)methyl]-2-N,4-N-bis(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine;methane.

Molecular Properties

• Compound Name: 2-N,4-N-dibutyl-6-N-[(dodecylamino)methyl]-2-N,4-N-bis(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine;methane
• PubChem CID: 157287133
• Molecular Formula: C44H91N9
• Molecular Weight: 746.27 g/mol
• Exact Mass: 745.74
• IUPAC Name: 2-N,4-N-dibutyl-6-N-[(dodecylamino)methyl]-2-N,4-N-bis(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine;methane
• SMILES: C.C.CCCCCCCCCCCCNCNc1nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1
• InChI: InChI=1S/C42H83N9.2CH4/c1-12-15-18-19-20-21-22-23-24-25-26-43-33-44-36-45-37(50(27-16-13-2)34-29-39(4,5)48-40(6,7)30-34)47-38(46-36)51(28-17-14-3)35-31-41(8,9)49-42(10,11)32-35;;/h34-35,43,48-49H,12-33H2,1-11H3,(H,44,45,46,47);2*1H4
• InChIKey: BAJDGRUQCGBOQB-UHFFFAOYSA-N
• XLogP: 10.86
• TPSA: 93.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.27
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	4
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-[(dodecylamino)methyl]-2-N,4-N-bis(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine;methane?

The IUPAC name of 2-N,4-N-dibutyl-6-N-[(dodecylamino)methyl]-2-N,4-N-bis(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine;methane (CID 157287133) is 2-N,4-N-dibutyl-6-N-[(dodecylamino)methyl]-2-N,4-N-bis(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine;methane.

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

The canonical SMILES for 2-N,4-N-dibutyl-6-N-[(dodecylamino)methyl]-2-N,4-N-bis(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine;methane is C.C.CCCCCCCCCCCCNCNc1nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1.

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

The InChIKey is BAJDGRUQCGBOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H83N9.2CH4/c1-12-15-18-19-20-21-22-23-24-25-26-43-33-44-36-45-37(50(27-16-13-2)34-29-39(4,5)48-40(6,7)30-34)47-38(46-36)51(28-17-14-3)35-31-41(8,9)49-42(10,11)32-35;;/h34-35,43,48-49H,12-33H2,1-11H3,(H,44,45,46,47);2*1H4.

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

2-N,4-N-dibutyl-6-N-[(dodecylamino)methyl]-2-N,4-N-bis(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine;methane has a molecular weight of 746.27 g/mol, XLogP of 10.86, 24 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,4-N-dibutyl-6-N-[(dodecylamino)methyl]-2-N,4-N-bis(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine;methane is sourced from PubChem (CID 157287133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).