2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-(2-pyridin-4-ylethyl)pyrrol-2-yl]cyclobutane-1,3-diolate

C120H162N12O24-6 — CID 162053111

About 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-(2-pyridin-4-ylethyl)pyrrol-2-yl]cyclobutane-1,3-diolate

2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-(2-pyridin-4-ylethyl)pyrrol-2-yl]cyclobutane-1,3-diolate (PubChem CID 162053111) has the molecular formula C120H162N12O24-6 and a molecular weight of 2156.68 g/mol. Its IUPAC name is 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-(2-pyridin-4-ylethyl)pyrrol-2-yl]cyclobutane-1,3-diolate.

Molecular Properties

• Compound Name: 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-(2-pyridin-4-ylethyl)pyrrol-2-yl]cyclobutane-1,3-diolate
• PubChem CID: 162053111
• Molecular Formula: C120H162N12O24-6
• Molecular Weight: 2156.68 g/mol
• Exact Mass: 2155.19
• IUPAC Name: 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-(2-pyridin-4-ylethyl)pyrrol-2-yl]cyclobutane-1,3-diolate
• SMILES: COCCOCCOCCn1c(CCc2ccncc2)ccc1C1C([O-])C(c2ccc(CCc3ccncc3)n2CCOCCOCCOC)C1[O-].COCCOCCOCCn1c(CCc2ccncc2)ccc1C1C([O-])C(c2ccc(CCc3ccncc3)n2CCOCCOCCOC)C1[O-].COCCOCCOCCn1c(CCc2ccncc2)ccc1C1C([O-])C(c2ccc(CCc3ccncc3)n2CCOCCOCCOC)C1[O-]
• InChI: InChI=1S/3C40H54N4O8/c3*1-47-23-25-51-29-27-49-21-19-43-33(5-3-31-11-15-41-16-12-31)7-9-35(43)37-39(45)38(40(37)46)36-10-8-34(6-4-32-13-17-42-18-14-32)44(36)20-22-50-28-30-52-26-24-48-2/h3*7-18,37-40H,3-6,19-30H2,1-2H3/q3*-2
• InChIKey: ZTWGDAQPCCFIMN-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 411.42 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 78
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2156.68
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-(2-pyridin-4-ylethyl)pyrrol-2-yl]cyclobutane-1,3-diolate?

The IUPAC name of 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-(2-pyridin-4-ylethyl)pyrrol-2-yl]cyclobutane-1,3-diolate (CID 162053111) is 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-(2-pyridin-4-ylethyl)pyrrol-2-yl]cyclobutane-1,3-diolate.

What is the SMILES notation for 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-(2-pyridin-4-ylethyl)pyrrol-2-yl]cyclobutane-1,3-diolate?

The canonical SMILES for 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-(2-pyridin-4-ylethyl)pyrrol-2-yl]cyclobutane-1,3-diolate is COCCOCCOCCn1c(CCc2ccncc2)ccc1C1C([O-])C(c2ccc(CCc3ccncc3)n2CCOCCOCCOC)C1[O-].COCCOCCOCCn1c(CCc2ccncc2)ccc1C1C([O-])C(c2ccc(CCc3ccncc3)n2CCOCCOCCOC)C1[O-].COCCOCCOCCn1c(CCc2ccncc2)ccc1C1C([O-])C(c2ccc(CCc3ccncc3)n2CCOCCOCCOC)C1[O-].

What is the InChIKey of 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-(2-pyridin-4-ylethyl)pyrrol-2-yl]cyclobutane-1,3-diolate?

The InChIKey is ZTWGDAQPCCFIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C40H54N4O8/c3*1-47-23-25-51-29-27-49-21-19-43-33(5-3-31-11-15-41-16-12-31)7-9-35(43)37-39(45)38(40(37)46)36-10-8-34(6-4-32-13-17-42-18-14-32)44(36)20-22-50-28-30-52-26-24-48-2/h3*7-18,37-40H,3-6,19-30H2,1-2H3/q3*-2.

What are the key properties of 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-(2-pyridin-4-ylethyl)pyrrol-2-yl]cyclobutane-1,3-diolate?

2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-(2-pyridin-4-ylethyl)pyrrol-2-yl]cyclobutane-1,3-diolate has a molecular weight of 2156.68 g/mol, XLogP of 7.04, 78 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-(2-pyridin-4-ylethyl)pyrrol-2-yl]cyclobutane-1,3-diolate is sourced from PubChem (CID 162053111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).