Hexakis(carbon dioxide);ethyl 5-ethylpyridine-2-carboxylate;ethyl 6-ethylpyridine-2-carboxylate;ethyl pyridine-2-carboxylate;5-ethylpyridine-2-carboxylic acid;methyl 6-methylpyridine-2-carboxylate;methyl pyridine-2-carboxylate

C₅₇H₆₀N₆O₂₄ — CID 161095410

About Hexakis(carbon dioxide);ethyl 5-ethylpyridine-2-carboxylate;ethyl 6-ethylpyridine-2-carboxylate;ethyl pyridine-2-carboxylate;5-ethylpyridine-2-carboxylic acid;methyl 6-methylpyridine-2-carboxylate;methyl pyridine-2-carboxylate

Hexakis(carbon dioxide);ethyl 5-ethylpyridine-2-carboxylate;ethyl 6-ethylpyridine-2-carboxylate;ethyl pyridine-2-carboxylate;5-ethylpyridine-2-carboxylic acid;methyl 6-methylpyridine-2-carboxylate;methyl pyridine-2-carboxylate (PubChem CID 161095410) has the molecular formula C₅₇H₆₀N₆O₂₄ and a molecular weight of 1213.12 g/mol. Its IUPAC name is hexakis(carbon dioxide);ethyl 5-ethylpyridine-2-carboxylate;ethyl 6-ethylpyridine-2-carboxylate;ethyl pyridine-2-carboxylate;5-ethylpyridine-2-carboxylic acid;methyl 6-methylpyridine-2-carboxylate;methyl pyridine-2-carboxylate.

Molecular Properties

• Compound Name: Hexakis(carbon dioxide);ethyl 5-ethylpyridine-2-carboxylate;ethyl 6-ethylpyridine-2-carboxylate;ethyl pyridine-2-carboxylate;5-ethylpyridine-2-carboxylic acid;methyl 6-methylpyridine-2-carboxylate;methyl pyridine-2-carboxylate
• PubChem CID: 161095410
• Molecular Formula: C₅₇H₆₀N₆O₂₄
• Molecular Weight: 1213.12 g/mol
• Exact Mass: 1212.37
• IUPAC Name: hexakis(carbon dioxide);ethyl 5-ethylpyridine-2-carboxylate;ethyl 6-ethylpyridine-2-carboxylate;ethyl pyridine-2-carboxylate;5-ethylpyridine-2-carboxylic acid;methyl 6-methylpyridine-2-carboxylate;methyl pyridine-2-carboxylate
• SMILES: CCOC(=O)c1ccc(CC)cn1.CCOC(=O)c1cccc(CC)n1.CCOC(=O)c1ccccn1.CCc1ccc(C(=O)O)nc1.COC(=O)c1cccc(C)n1.COC(=O)c1ccccn1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/2C10H13NO2.3C8H9NO2.C7H7NO2.6CO2/c1-3-8-5-6-9(11-7-8)10(12)13-4-2;1-3-8-6-5-7-9(11-8)10(12)13-4-2;1-6-4-3-5-7(9-6)8(10)11-2;1-2-6-3-4-7(8(10)11)9-5-6;1-2-11-8(10)7-5-3-4-6-9-7;1-10-7(9)6-4-2-3-5-8-6;6*2-1-3/h2*5-7H,3-4H2,1-2H3;3-5H,1-2H3;3-5H,2H2,1H3,(H,10,11);3-6H,2H2,1H3;2-5H,1H3
• InChIKey: UHSOITXQWLZJCD-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 450.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 29
• Rotatable Bonds: 12
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1213.12
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Hexakis(carbon dioxide);ethyl 5-ethylpyridine-2-carboxylate;ethyl 6-ethylpyridine-2-carboxylate;ethyl pyridine-2-carboxylate;5-ethylpyridine-2-carboxylic acid;methyl 6-methylpyridine-2-carboxylate;methyl pyridine-2-carboxylate?

The IUPAC name of Hexakis(carbon dioxide);ethyl 5-ethylpyridine-2-carboxylate;ethyl 6-ethylpyridine-2-carboxylate;ethyl pyridine-2-carboxylate;5-ethylpyridine-2-carboxylic acid;methyl 6-methylpyridine-2-carboxylate;methyl pyridine-2-carboxylate (CID 161095410) is hexakis(carbon dioxide);ethyl 5-ethylpyridine-2-carboxylate;ethyl 6-ethylpyridine-2-carboxylate;ethyl pyridine-2-carboxylate;5-ethylpyridine-2-carboxylic acid;methyl 6-methylpyridine-2-carboxylate;methyl pyridine-2-carboxylate.

What is the SMILES notation for Hexakis(carbon dioxide);ethyl 5-ethylpyridine-2-carboxylate;ethyl 6-ethylpyridine-2-carboxylate;ethyl pyridine-2-carboxylate;5-ethylpyridine-2-carboxylic acid;methyl 6-methylpyridine-2-carboxylate;methyl pyridine-2-carboxylate?

The canonical SMILES for Hexakis(carbon dioxide);ethyl 5-ethylpyridine-2-carboxylate;ethyl 6-ethylpyridine-2-carboxylate;ethyl pyridine-2-carboxylate;5-ethylpyridine-2-carboxylic acid;methyl 6-methylpyridine-2-carboxylate;methyl pyridine-2-carboxylate is CCOC(=O)c1ccc(CC)cn1.CCOC(=O)c1cccc(CC)n1.CCOC(=O)c1ccccn1.CCc1ccc(C(=O)O)nc1.COC(=O)c1cccc(C)n1.COC(=O)c1ccccn1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.

What is the InChIKey of Hexakis(carbon dioxide);ethyl 5-ethylpyridine-2-carboxylate;ethyl 6-ethylpyridine-2-carboxylate;ethyl pyridine-2-carboxylate;5-ethylpyridine-2-carboxylic acid;methyl 6-methylpyridine-2-carboxylate;methyl pyridine-2-carboxylate?

The InChIKey is UHSOITXQWLZJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H13NO2.3C8H9NO2.C7H7NO2.6CO2/c1-3-8-5-6-9(11-7-8)10(12)13-4-2;1-3-8-6-5-7-9(11-8)10(12)13-4-2;1-6-4-3-5-7(9-6)8(10)11-2;1-2-6-3-4-7(8(10)11)9-5-6;1-2-11-8(10)7-5-3-4-6-9-7;1-10-7(9)6-4-2-3-5-8-6;6*2-1-3/h2*5-7H,3-4H2,1-2H3;3-5H,1-2H3;3-5H,2H2,1H3,(H,10,11);3-6H,2H2,1H3;2-5H,1H3;;;;;;.

What are the key properties of Hexakis(carbon dioxide);ethyl 5-ethylpyridine-2-carboxylate;ethyl 6-ethylpyridine-2-carboxylate;ethyl pyridine-2-carboxylate;5-ethylpyridine-2-carboxylic acid;methyl 6-methylpyridine-2-carboxylate;methyl pyridine-2-carboxylate?

Hexakis(carbon dioxide);ethyl 5-ethylpyridine-2-carboxylate;ethyl 6-ethylpyridine-2-carboxylate;ethyl pyridine-2-carboxylate;5-ethylpyridine-2-carboxylic acid;methyl 6-methylpyridine-2-carboxylate;methyl pyridine-2-carboxylate has a molecular weight of 1213.12 g/mol, XLogP of 4.79, 12 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for Hexakis(carbon dioxide);ethyl 5-ethylpyridine-2-carboxylate;ethyl 6-ethylpyridine-2-carboxylate;ethyl pyridine-2-carboxylate;5-ethylpyridine-2-carboxylic acid;methyl 6-methylpyridine-2-carboxylate;methyl pyridine-2-carboxylate is sourced from PubChem (CID 161095410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161095410 — identifiers, structure, computed properties (public domain)

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