2-N,4-N-bis(methoxymethyl)-2-N,4-N-bis(1-octoxypiperidin-4-yl)-6-N-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine

C54H105N9O5 — CID 57197309

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

2-N,4-N-bis(methoxymethyl)-2-N,4-N-bis(1-octoxypiperidin-4-yl)-6-N-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 57197309) has the molecular formula C54H105N9O5 and a molecular weight of 960.49 g/mol. Its IUPAC name is 2-N,4-N-bis(methoxymethyl)-2-N,4-N-bis(1-octoxypiperidin-4-yl)-6-N-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 2-N,4-N-bis(methoxymethyl)-2-N,4-N-bis(1-octoxypiperidin-4-yl)-6-N-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 57197309
• Molecular Formula: C54H105N9O5
• Molecular Weight: 960.49 g/mol
• Exact Mass: 959.82
• IUPAC Name: 2-N,4-N-bis(methoxymethyl)-2-N,4-N-bis(1-octoxypiperidin-4-yl)-6-N-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine
• SMILES: CCCCCCCCON1CCC(N(COC)c2nc(NCCCCC3CC(C)(C)N(OCCCCCCCC)C(C)(C)C3)nc(N(COC)C3CCN(OCCCCCCCC)CC3)n2)CC1
• InChI: InChI=1S/C54H105N9O5/c1-10-13-16-19-22-27-40-66-59-36-31-48(32-37-59)61(45-64-8)51-56-50(57-52(58-51)62(46-65-9)49-33-38-60(39-34-49)67-41-28-23-20-17-14-11-2)55-35-26-25-30-47-43-53(4,5)63(54(6,7)44-47)68-42-29-24-21-18-15-12-3/h47-49H,10-46H2,1-9H3,(H,55,56,57,58)
• InChIKey: QMPMQZURWKHQBT-UHFFFAOYSA-N
• XLogP: 12.35
• TPSA: 113.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 38
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.49
LogP ≤ 5	12.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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-bis(methoxymethyl)-2-N,4-N-bis(1-octoxypiperidin-4-yl)-6-N-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 2-N,4-N-bis(methoxymethyl)-2-N,4-N-bis(1-octoxypiperidin-4-yl)-6-N-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine (CID 57197309) is 2-N,4-N-bis(methoxymethyl)-2-N,4-N-bis(1-octoxypiperidin-4-yl)-6-N-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine.

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

The canonical SMILES for 2-N,4-N-bis(methoxymethyl)-2-N,4-N-bis(1-octoxypiperidin-4-yl)-6-N-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine is CCCCCCCCON1CCC(N(COC)c2nc(NCCCCC3CC(C)(C)N(OCCCCCCCC)C(C)(C)C3)nc(N(COC)C3CCN(OCCCCCCCC)CC3)n2)CC1.

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

The InChIKey is QMPMQZURWKHQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H105N9O5/c1-10-13-16-19-22-27-40-66-59-36-31-48(32-37-59)61(45-64-8)51-56-50(57-52(58-51)62(46-65-9)49-33-38-60(39-34-49)67-41-28-23-20-17-14-11-2)55-35-26-25-30-47-43-53(4,5)63(54(6,7)44-47)68-42-29-24-21-18-15-12-3/h47-49H,10-46H2,1-9H3,(H,55,56,57,58).

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

2-N,4-N-bis(methoxymethyl)-2-N,4-N-bis(1-octoxypiperidin-4-yl)-6-N-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 960.49 g/mol, XLogP of 12.35, 38 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,4-N-bis(methoxymethyl)-2-N,4-N-bis(1-octoxypiperidin-4-yl)-6-N-[4-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)butyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 57197309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).