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

IUPAChexakis(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
SMILESCCOC(=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
InChIInChI=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;;;;;;
InChIKeyUHSOITXQWLZJCD-UHFFFAOYSA-N
MW1213.12 g/mol
LogP4.79
Rot. Bonds12

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 Namehexakis(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 CID161095410
Molecular FormulaC57H60N6O24
Molecular Weight1213.12 g/mol
Exact Mass1212.37
IUPAC Namehexakis(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
SMILESCCOC(=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
InChIInChI=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;;;;;;
InChIKeyUHSOITXQWLZJCD-UHFFFAOYSA-N
XLogP4.79
TPSA450.98 Ų
H-Bond Donors1
H-Bond Acceptors29
Rotatable Bonds12
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001213.12
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

[4-(Pyridine-2-carbonyloxymethyl)phenyl]methyl pyridine-2-carboxylate
CID 2394574
Penicolinate A
CID 71521891
Penicolinate B
CID 71521892
Penicolinate C
CID 71521893
Vanadium picolinate
CID 129717522
Diethyl 2,2'-bipyridine-4,4'-dicarboxylate
CID 139049162
Methyl 5-(trifluoromethyl)pyridine-2-carboxylate;5-(trifluoromethyl)pyridine-2-carboxylic acid;2,2,2-trifluoro-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 157788520
2,2-Difluoro-2-(4-methoxycarbonyl-2-pyridinyl)acetic acid;methyl 2-bromopyridine-4-carboxylate;methyl 2-(1,1-difluoro-2-hydroxyethyl)pyridine-4-carboxylate;methyl 2-(1,1,2-trifluoroethyl)pyridine-4-carboxylate;2-(1,1,2-trifluoroethyl)pyridine-4-carboxylic acid
CID 158714979
Tert-butyl 2-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]propanoate;2-[4-[(6-formyl-3-pyridinyl)methyl]phenyl]propanoic acid;methane;2,2,2-trifluoroacetic acid
CID 159230774
[5-Chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methanol;methyl 5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate
CID 160392583
[(2R,4S)-2-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-2-(trifluoromethyl)oxan-4-yl] acetate;1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2R)-2-(trifluoromethyl)oxan-2-yl]-3-pyridinyl]ethanone
CID 161481709
2-Methoxy-5-(3-methylphenyl)pyridine;2-methyl-5-(3-methylphenyl)pyridine;methyl 5-(3-methylphenyl)pyridine-2-carboxylate;5-(3-methylphenyl)pyridine-2-carboxylic acid;5-(3-methylphenyl)-2-(trifluoromethyl)pyridine;2-methylpyridine;3-methylpyridine
CID 161506724

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).