4-[2-[2-[2-[2-[(2,6-dicarboxylato-4-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]pyridine-2,6-dicarboxylate

C22H20N2O13-4 — CID 132601045

IUPAC4-[2-[2-[2-[2-[(2,6-dicarboxylato-4-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]pyridine-2,6-dicarboxylate
SMILESO=C([O-])c1cc(OCCOCCOCCOCCOc2cc(C(=O)[O-])nc(C(=O)[O-])c2)cc(C(=O)[O-])n1
InChIInChI=1S/C22H24N2O13/c25-19(26)15-9-13(10-16(23-15)20(27)28)36-7-5-34-3-1-33-2-4-35-6-8-37-14-11-17(21(29)30)24-18(12-14)22(31)32/h9-12H,1-8H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)/p-4
InChIKeyIEMSJGZPOLPEKU-UHFFFAOYSA-J
MW520.40 g/mol
LogP-4.56
Rot. Bonds18

About 4-[2-[2-[2-[2-[(2,6-dicarboxylato-4-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]pyridine-2,6-dicarboxylate

4-[2-[2-[2-[2-[(2,6-dicarboxylato-4-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]pyridine-2,6-dicarboxylate (PubChem CID 132601045) has the molecular formula C22H20N2O13-4 and a molecular weight of 520.40 g/mol. Its IUPAC name is 4-[2-[2-[2-[2-[(2,6-dicarboxylato-4-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Name4-[2-[2-[2-[2-[(2,6-dicarboxylato-4-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]pyridine-2,6-dicarboxylate
PubChem CID132601045
Molecular FormulaC22H20N2O13-4
Molecular Weight520.40 g/mol
Exact Mass520.10
IUPAC Name4-[2-[2-[2-[2-[(2,6-dicarboxylato-4-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]pyridine-2,6-dicarboxylate
SMILESO=C([O-])c1cc(OCCOCCOCCOCCOc2cc(C(=O)[O-])nc(C(=O)[O-])c2)cc(C(=O)[O-])n1
InChIInChI=1S/C22H24N2O13/c25-19(26)15-9-13(10-16(23-15)20(27)28)36-7-5-34-3-1-33-2-4-35-6-8-37-14-11-17(21(29)30)24-18(12-14)22(31)32/h9-12H,1-8H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)/p-4
InChIKeyIEMSJGZPOLPEKU-UHFFFAOYSA-J
XLogP-4.56
TPSA232.45 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.40
LogP ≤ 5-4.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-[2-[(2,6-dicarboxylato-4-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]pyridine-2,6-dicarboxylate?
The IUPAC name of 4-[2-[2-[2-[2-[(2,6-dicarboxylato-4-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]pyridine-2,6-dicarboxylate (CID 132601045) is 4-[2-[2-[2-[2-[(2,6-dicarboxylato-4-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]pyridine-2,6-dicarboxylate.
What is the SMILES notation for 4-[2-[2-[2-[2-[(2,6-dicarboxylato-4-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]pyridine-2,6-dicarboxylate?
The canonical SMILES for 4-[2-[2-[2-[2-[(2,6-dicarboxylato-4-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]pyridine-2,6-dicarboxylate is O=C([O-])c1cc(OCCOCCOCCOCCOc2cc(C(=O)[O-])nc(C(=O)[O-])c2)cc(C(=O)[O-])n1.
What is the InChIKey of 4-[2-[2-[2-[2-[(2,6-dicarboxylato-4-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]pyridine-2,6-dicarboxylate?
The InChIKey is IEMSJGZPOLPEKU-UHFFFAOYSA-J. The full InChI is InChI=1S/C22H24N2O13/c25-19(26)15-9-13(10-16(23-15)20(27)28)36-7-5-34-3-1-33-2-4-35-6-8-37-14-11-17(21(29)30)24-18(12-14)22(31)32/h9-12H,1-8H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)/p-4.
What are the key properties of 4-[2-[2-[2-[2-[(2,6-dicarboxylato-4-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]pyridine-2,6-dicarboxylate?
4-[2-[2-[2-[2-[(2,6-dicarboxylato-4-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]pyridine-2,6-dicarboxylate has a molecular weight of 520.40 g/mol, XLogP of -4.56, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-[2-[(2,6-dicarboxylato-4-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]pyridine-2,6-dicarboxylate is sourced from PubChem (CID 132601045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).