3-[[4-(dimethylamino)-6-(hydroxymethyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide

C36H61N5O2 — CID 11114644

About 3-[[4-(dimethylamino)-6-(hydroxymethyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide

3-[[4-(dimethylamino)-6-(hydroxymethyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide (PubChem CID 11114644) has the molecular formula C36H61N5O2 and a molecular weight of 595.92 g/mol. Its IUPAC name is 3-[[4-(dimethylamino)-6-(hydroxymethyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide.

Molecular Properties

• Compound Name: 3-[[4-(dimethylamino)-6-(hydroxymethyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide
• PubChem CID: 11114644
• Molecular Formula: C36H61N5O2
• Molecular Weight: 595.92 g/mol
• Exact Mass: 595.48
• IUPAC Name: 3-[[4-(dimethylamino)-6-(hydroxymethyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide
• SMILES: CCCCCCCCCCCCCCCCCCNC(=O)CCN(Cc1ccccn1)Cc1cc(N(C)C)cc(CO)n1
• InChI: InChI=1S/C36H61N5O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-38-36(43)23-26-41(29-32-22-19-21-24-37-32)30-33-27-35(40(2)3)28-34(31-42)39-33/h19,21-22,24,27-28,42H,4-18,20,23,25-26,29-31H2,1-3H3,(H,38,43)
• InChIKey: ZUQORSKMPMNJSY-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 26
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.92
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylamino)-6-(hydroxymethyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide?

The IUPAC name of 3-[[4-(dimethylamino)-6-(hydroxymethyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide (CID 11114644) is 3-[[4-(dimethylamino)-6-(hydroxymethyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide.

What is the SMILES notation for 3-[[4-(dimethylamino)-6-(hydroxymethyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide?

The canonical SMILES for 3-[[4-(dimethylamino)-6-(hydroxymethyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide is CCCCCCCCCCCCCCCCCCNC(=O)CCN(Cc1ccccn1)Cc1cc(N(C)C)cc(CO)n1.

What is the InChIKey of 3-[[4-(dimethylamino)-6-(hydroxymethyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide?

The InChIKey is ZUQORSKMPMNJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H61N5O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-38-36(43)23-26-41(29-32-22-19-21-24-37-32)30-33-27-35(40(2)3)28-34(31-42)39-33/h19,21-22,24,27-28,42H,4-18,20,23,25-26,29-31H2,1-3H3,(H,38,43).

What are the key properties of 3-[[4-(dimethylamino)-6-(hydroxymethyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide?

3-[[4-(dimethylamino)-6-(hydroxymethyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide has a molecular weight of 595.92 g/mol, XLogP of 7.80, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(dimethylamino)-6-(hydroxymethyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide is sourced from PubChem (CID 11114644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).