4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]pyridine-2,6-dicarboxylic acid

C29H38N2O10 — CID 102029187

About 4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]pyridine-2,6-dicarboxylic acid

4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]pyridine-2,6-dicarboxylic acid (PubChem CID 102029187) has the molecular formula C29H38N2O10 and a molecular weight of 574.63 g/mol. Its IUPAC name is 4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]pyridine-2,6-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]pyridine-2,6-dicarboxylic acid
• PubChem CID: 102029187
• Molecular Formula: C29H38N2O10
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.25
• IUPAC Name: 4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]pyridine-2,6-dicarboxylic acid
• SMILES: COCCOCCOCCN(CCOCCOCCOC)c1ccc(C#Cc2cc(C(=O)O)nc(C(=O)O)c2)cc1
• InChI: InChI=1S/C29H38N2O10/c1-36-13-15-40-19-17-38-11-9-31(10-12-39-18-20-41-16-14-37-2)25-7-5-23(6-8-25)3-4-24-21-26(28(32)33)30-27(22-24)29(34)35/h5-8,21-22H,9-20H2,1-2H3,(H,32,33)(H,34,35)
• InChIKey: WSVVPAQZXLSREE-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 146.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]pyridine-2,6-dicarboxylic acid?

The IUPAC name of 4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]pyridine-2,6-dicarboxylic acid (CID 102029187) is 4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]pyridine-2,6-dicarboxylic acid.

What is the SMILES notation for 4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]pyridine-2,6-dicarboxylic acid?

The canonical SMILES for 4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]pyridine-2,6-dicarboxylic acid is COCCOCCOCCN(CCOCCOCCOC)c1ccc(C#Cc2cc(C(=O)O)nc(C(=O)O)c2)cc1.

What is the InChIKey of 4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]pyridine-2,6-dicarboxylic acid?

The InChIKey is WSVVPAQZXLSREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O10/c1-36-13-15-40-19-17-38-11-9-31(10-12-39-18-20-41-16-14-37-2)25-7-5-23(6-8-25)3-4-24-21-26(28(32)33)30-27(22-24)29(34)35/h5-8,21-22H,9-20H2,1-2H3,(H,32,33)(H,34,35).

What are the key properties of 4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]pyridine-2,6-dicarboxylic acid?

4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]pyridine-2,6-dicarboxylic acid has a molecular weight of 574.63 g/mol, XLogP of 2.04, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]pyridine-2,6-dicarboxylic acid is sourced from PubChem (CID 102029187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).