N-ethyl-2,6-bis[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]pyridine-4-carboxamide

C28H44N8O9 — CID 177155038

About N-ethyl-2,6-bis[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]pyridine-4-carboxamide

N-ethyl-2,6-bis[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]pyridine-4-carboxamide (PubChem CID 177155038) has the molecular formula C28H44N8O9 and a molecular weight of 636.71 g/mol. Its IUPAC name is N-ethyl-2,6-bis[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-ethyl-2,6-bis[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]pyridine-4-carboxamide
• PubChem CID: 177155038
• Molecular Formula: C28H44N8O9
• Molecular Weight: 636.71 g/mol
• Exact Mass: 636.32
• IUPAC Name: N-ethyl-2,6-bis[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]pyridine-4-carboxamide
• SMILES: CCNC(=O)c1cc(-c2cn(CCOCCOCCOCCO)nn2)nc(-c2cn(CCOCCOCCOCCO)nn2)c1
• InChI: InChI=1S/C28H44N8O9/c1-2-29-28(39)23-19-24(26-21-35(33-31-26)3-7-40-11-15-44-17-13-42-9-5-37)30-25(20-23)27-22-36(34-32-27)4-8-41-12-16-45-18-14-43-10-6-38/h19-22,37-38H,2-18H2,1H3,(H,29,39)
• InChIKey: XEKYTJMBUHEIAT-UHFFFAOYSA-N
• XLogP: -0.57
• TPSA: 199.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.71
LogP ≤ 5	-0.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,6-bis[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]pyridine-4-carboxamide?

The IUPAC name of N-ethyl-2,6-bis[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]pyridine-4-carboxamide (CID 177155038) is N-ethyl-2,6-bis[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]pyridine-4-carboxamide.

What is the SMILES notation for N-ethyl-2,6-bis[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]pyridine-4-carboxamide?

The canonical SMILES for N-ethyl-2,6-bis[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]pyridine-4-carboxamide is CCNC(=O)c1cc(-c2cn(CCOCCOCCOCCO)nn2)nc(-c2cn(CCOCCOCCOCCO)nn2)c1.

What is the InChIKey of N-ethyl-2,6-bis[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]pyridine-4-carboxamide?

The InChIKey is XEKYTJMBUHEIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N8O9/c1-2-29-28(39)23-19-24(26-21-35(33-31-26)3-7-40-11-15-44-17-13-42-9-5-37)30-25(20-23)27-22-36(34-32-27)4-8-41-12-16-45-18-14-43-10-6-38/h19-22,37-38H,2-18H2,1H3,(H,29,39).

What are the key properties of N-ethyl-2,6-bis[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]pyridine-4-carboxamide?

N-ethyl-2,6-bis[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]pyridine-4-carboxamide has a molecular weight of 636.71 g/mol, XLogP of -0.57, 26 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2,6-bis[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]pyridine-4-carboxamide is sourced from PubChem (CID 177155038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).