N-methyl-N'-(4-methyl-2-morpholin-4-yl-1,3,5-triazin-1-ium-1-yl)-N,N'-bis(2,2,6,6-tetramethylpiperidin-4-yl)hexane-1,6-diamine

C33H63N8O+ — CID 21353027

About N-methyl-N'-(4-methyl-2-morpholin-4-yl-1,3,5-triazin-1-ium-1-yl)-N,N'-bis(2,2,6,6-tetramethylpiperidin-4-yl)hexane-1,6-diamine

N-methyl-N'-(4-methyl-2-morpholin-4-yl-1,3,5-triazin-1-ium-1-yl)-N,N'-bis(2,2,6,6-tetramethylpiperidin-4-yl)hexane-1,6-diamine (PubChem CID 21353027) has the molecular formula C33H63N8O+ and a molecular weight of 587.92 g/mol. Its IUPAC name is N-methyl-N'-(4-methyl-2-morpholin-4-yl-1,3,5-triazin-1-ium-1-yl)-N,N'-bis(2,2,6,6-tetramethylpiperidin-4-yl)hexane-1,6-diamine.

Molecular Properties

• Compound Name: N-methyl-N'-(4-methyl-2-morpholin-4-yl-1,3,5-triazin-1-ium-1-yl)-N,N'-bis(2,2,6,6-tetramethylpiperidin-4-yl)hexane-1,6-diamine
• PubChem CID: 21353027
• Molecular Formula: C33H63N8O+
• Molecular Weight: 587.92 g/mol
• Exact Mass: 587.51
• IUPAC Name: N-methyl-N'-(4-methyl-2-morpholin-4-yl-1,3,5-triazin-1-ium-1-yl)-N,N'-bis(2,2,6,6-tetramethylpiperidin-4-yl)hexane-1,6-diamine
• SMILES: Cc1nc[n+](N(CCCCCCN(C)C2CC(C)(C)NC(C)(C)C2)C2CC(C)(C)NC(C)(C)C2)c(N2CCOCC2)n1
• InChI: InChI=1S/C33H63N8O/c1-26-34-25-41(29(35-26)39-17-19-42-20-18-39)40(28-23-32(6,7)37-33(8,9)24-28)16-14-12-11-13-15-38(10)27-21-30(2,3)36-31(4,5)22-27/h25,27-28,36-37H,11-24H2,1-10H3/q+1
• InChIKey: ZUUVSMBBMMMCEJ-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 72.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.92
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-(4-methyl-2-morpholin-4-yl-1,3,5-triazin-1-ium-1-yl)-N,N'-bis(2,2,6,6-tetramethylpiperidin-4-yl)hexane-1,6-diamine?

The IUPAC name of N-methyl-N'-(4-methyl-2-morpholin-4-yl-1,3,5-triazin-1-ium-1-yl)-N,N'-bis(2,2,6,6-tetramethylpiperidin-4-yl)hexane-1,6-diamine (CID 21353027) is N-methyl-N'-(4-methyl-2-morpholin-4-yl-1,3,5-triazin-1-ium-1-yl)-N,N'-bis(2,2,6,6-tetramethylpiperidin-4-yl)hexane-1,6-diamine.

What is the SMILES notation for N-methyl-N'-(4-methyl-2-morpholin-4-yl-1,3,5-triazin-1-ium-1-yl)-N,N'-bis(2,2,6,6-tetramethylpiperidin-4-yl)hexane-1,6-diamine?

The canonical SMILES for N-methyl-N'-(4-methyl-2-morpholin-4-yl-1,3,5-triazin-1-ium-1-yl)-N,N'-bis(2,2,6,6-tetramethylpiperidin-4-yl)hexane-1,6-diamine is Cc1nc[n+](N(CCCCCCN(C)C2CC(C)(C)NC(C)(C)C2)C2CC(C)(C)NC(C)(C)C2)c(N2CCOCC2)n1.

What is the InChIKey of N-methyl-N'-(4-methyl-2-morpholin-4-yl-1,3,5-triazin-1-ium-1-yl)-N,N'-bis(2,2,6,6-tetramethylpiperidin-4-yl)hexane-1,6-diamine?

The InChIKey is ZUUVSMBBMMMCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H63N8O/c1-26-34-25-41(29(35-26)39-17-19-42-20-18-39)40(28-23-32(6,7)37-33(8,9)24-28)16-14-12-11-13-15-38(10)27-21-30(2,3)36-31(4,5)22-27/h25,27-28,36-37H,11-24H2,1-10H3/q+1.

What are the key properties of N-methyl-N'-(4-methyl-2-morpholin-4-yl-1,3,5-triazin-1-ium-1-yl)-N,N'-bis(2,2,6,6-tetramethylpiperidin-4-yl)hexane-1,6-diamine?

N-methyl-N'-(4-methyl-2-morpholin-4-yl-1,3,5-triazin-1-ium-1-yl)-N,N'-bis(2,2,6,6-tetramethylpiperidin-4-yl)hexane-1,6-diamine has a molecular weight of 587.92 g/mol, XLogP of 3.96, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N'-(4-methyl-2-morpholin-4-yl-1,3,5-triazin-1-ium-1-yl)-N,N'-bis(2,2,6,6-tetramethylpiperidin-4-yl)hexane-1,6-diamine is sourced from PubChem (CID 21353027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).