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

C29H38N2O10 — CID 102029187

IUPAC4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]pyridine-2,6-dicarboxylic acid
SMILESCOCCOCCOCCN(CCOCCOCCOC)c1ccc(C#Cc2cc(C(=O)O)nc(C(=O)O)c2)cc1
InChIInChI=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)
InChIKeyWSVVPAQZXLSREE-UHFFFAOYSA-N
MW574.63 g/mol
LogP2.04
Rot. Bonds21

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 Name4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]pyridine-2,6-dicarboxylic acid
PubChem CID102029187
Molecular FormulaC29H38N2O10
Molecular Weight574.63 g/mol
Exact Mass574.25
IUPAC Name4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]pyridine-2,6-dicarboxylic acid
SMILESCOCCOCCOCCN(CCOCCOCCOC)c1ccc(C#Cc2cc(C(=O)O)nc(C(=O)O)c2)cc1
InChIInChI=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)
InChIKeyWSVVPAQZXLSREE-UHFFFAOYSA-N
XLogP2.04
TPSA146.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.63
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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).