heptakis(carbon dioxide);diethyl pyridine-2,4-dicarboxylate;dimethyl pyridine-2,4-dicarboxylate;2-ethoxycarbonylpyridine-4-carboxylic acid;4-ethoxycarbonylpyridine-2-carboxylic acid;ethyl 5-ethylpyridine-2-carboxylate;ethyl pyridine-2-carboxylate;5-ethylpyridine-2-carboxylic acid;2-methoxycarbonylpyridine-4-carboxylic acid;methyl 5-methylpyridine-2-carboxylate;methyl pyridine-2-carboxylate;5-methylpyridine-2-carboxylic acid;pyridine-2-carboxylic acid;bis(pyridine-2,4-dicarboxylic acid)

C121H116N14O56 — CID 162168400

IUPACheptakis(carbon dioxide);diethyl pyridine-2,4-dicarboxylate;dimethyl pyridine-2,4-dicarboxylate;2-ethoxycarbonylpyridine-4-carboxylic acid;4-ethoxycarbonylpyridine-2-carboxylic acid;ethyl 5-ethylpyridine-2-carboxylate;ethyl pyridine-2-carboxylate;5-ethylpyridine-2-carboxylic acid;2-methoxycarbonylpyridine-4-carboxylic acid;methyl 5-methylpyridine-2-carboxylate;methyl pyridine-2-carboxylate;5-methylpyridine-2-carboxylic acid;pyridine-2-carboxylic acid;bis(pyridine-2,4-dicarboxylic acid)
SMILESCCOC(=O)c1cc(C(=O)O)ccn1.CCOC(=O)c1ccc(CC)cn1.CCOC(=O)c1ccccn1.CCOC(=O)c1ccnc(C(=O)O)c1.CCOC(=O)c1ccnc(C(=O)OCC)c1.CCc1ccc(C(=O)O)nc1.COC(=O)c1cc(C(=O)O)ccn1.COC(=O)c1ccc(C)cn1.COC(=O)c1ccccn1.COC(=O)c1ccnc(C(=O)OC)c1.Cc1ccc(C(=O)O)nc1.O=C(O)c1ccccn1.O=C(O)c1ccnc(C(=O)O)c1.O=C(O)c1ccnc(C(=O)O)c1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C11H13NO4.C10H13NO2.3C9H9NO4.C8H7NO4.3C8H9NO2.2C7H5NO4.2C7H7NO2.C6H5NO2.7CO2/c1-3-15-10(13)8-5-6-12-9(7-8)11(14)16-4-2;1-3-8-5-6-9(11-7-8)10(12)13-4-2;1-13-8(11)6-3-4-10-7(5-6)9(12)14-2;1-2-14-9(13)6-3-4-10-7(5-6)8(11)12;1-2-14-9(13)7-5-6(8(11)12)3-4-10-7;1-13-8(12)6-4-5(7(10)11)2-3-9-6;1-6-3-4-7(9-5-6)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;2*9-6(10)4-1-2-8-5(3-4)7(11)12;1-5-2-3-6(7(9)10)8-4-5;1-10-7(9)6-4-2-3-5-8-6;8-6(9)5-3-1-2-4-7-5;7*2-1-3/h5-7H,3-4H2,1-2H3;5-7H,3-4H2,1-2H3;3-5H,1-2H3;2*3-5H,2H2,1H3,(H,11,12);2-4H,1H3,(H,10,11);3-5H,1-2H3;3-5H,2H2,1H3,(H,10,11);3-6H,2H2,1H3;2*1-3H,(H,9,10)(H,11,12);2-4H,1H3,(H,9,10);2-5H,1H3;1-4H,(H,8,9);;;;;;;
InChIKeyZNLKOBIRJHHLPE-UHFFFAOYSA-N
MW2662.30 g/mol
LogP9.77
Rot. Bonds29

About heptakis(carbon dioxide);diethyl pyridine-2,4-dicarboxylate;dimethyl pyridine-2,4-dicarboxylate;2-ethoxycarbonylpyridine-4-carboxylic acid;4-ethoxycarbonylpyridine-2-carboxylic acid;ethyl 5-ethylpyridine-2-carboxylate;ethyl pyridine-2-carboxylate;5-ethylpyridine-2-carboxylic acid;2-methoxycarbonylpyridine-4-carboxylic acid;methyl 5-methylpyridine-2-carboxylate;methyl pyridine-2-carboxylate;5-methylpyridine-2-carboxylic acid;pyridine-2-carboxylic acid;bis(pyridine-2,4-dicarboxylic acid)

heptakis(carbon dioxide);diethyl pyridine-2,4-dicarboxylate;dimethyl pyridine-2,4-dicarboxylate;2-ethoxycarbonylpyridine-4-carboxylic acid;4-ethoxycarbonylpyridine-2-carboxylic acid;ethyl 5-ethylpyridine-2-carboxylate;ethyl pyridine-2-carboxylate;5-ethylpyridine-2-carboxylic acid;2-methoxycarbonylpyridine-4-carboxylic acid;methyl 5-methylpyridine-2-carboxylate;methyl pyridine-2-carboxylate;5-methylpyridine-2-carboxylic acid;pyridine-2-carboxylic acid;bis(pyridine-2,4-dicarboxylic acid) (PubChem CID 162168400) has the molecular formula C121H116N14O56 and a molecular weight of 2662.30 g/mol. Its IUPAC name is heptakis(carbon dioxide);diethyl pyridine-2,4-dicarboxylate;dimethyl pyridine-2,4-dicarboxylate;2-ethoxycarbonylpyridine-4-carboxylic acid;4-ethoxycarbonylpyridine-2-carboxylic acid;ethyl 5-ethylpyridine-2-carboxylate;ethyl pyridine-2-carboxylate;5-ethylpyridine-2-carboxylic acid;2-methoxycarbonylpyridine-4-carboxylic acid;methyl 5-methylpyridine-2-carboxylate;methyl pyridine-2-carboxylate;5-methylpyridine-2-carboxylic acid;pyridine-2-carboxylic acid;bis(pyridine-2,4-dicarboxylic acid).

Molecular Properties

Compound Nameheptakis(carbon dioxide);diethyl pyridine-2,4-dicarboxylate;dimethyl pyridine-2,4-dicarboxylate;2-ethoxycarbonylpyridine-4-carboxylic acid;4-ethoxycarbonylpyridine-2-carboxylic acid;ethyl 5-ethylpyridine-2-carboxylate;ethyl pyridine-2-carboxylate;5-ethylpyridine-2-carboxylic acid;2-methoxycarbonylpyridine-4-carboxylic acid;methyl 5-methylpyridine-2-carboxylate;methyl pyridine-2-carboxylate;5-methylpyridine-2-carboxylic acid;pyridine-2-carboxylic acid;bis(pyridine-2,4-dicarboxylic acid)
PubChem CID162168400
Molecular FormulaC121H116N14O56
Molecular Weight2662.30 g/mol
Exact Mass2660.67
IUPAC Nameheptakis(carbon dioxide);diethyl pyridine-2,4-dicarboxylate;dimethyl pyridine-2,4-dicarboxylate;2-ethoxycarbonylpyridine-4-carboxylic acid;4-ethoxycarbonylpyridine-2-carboxylic acid;ethyl 5-ethylpyridine-2-carboxylate;ethyl pyridine-2-carboxylate;5-ethylpyridine-2-carboxylic acid;2-methoxycarbonylpyridine-4-carboxylic acid;methyl 5-methylpyridine-2-carboxylate;methyl pyridine-2-carboxylate;5-methylpyridine-2-carboxylic acid;pyridine-2-carboxylic acid;bis(pyridine-2,4-dicarboxylic acid)
SMILESCCOC(=O)c1cc(C(=O)O)ccn1.CCOC(=O)c1ccc(CC)cn1.CCOC(=O)c1ccccn1.CCOC(=O)c1ccnc(C(=O)O)c1.CCOC(=O)c1ccnc(C(=O)OCC)c1.CCc1ccc(C(=O)O)nc1.COC(=O)c1cc(C(=O)O)ccn1.COC(=O)c1ccc(C)cn1.COC(=O)c1ccccn1.COC(=O)c1ccnc(C(=O)OC)c1.Cc1ccc(C(=O)O)nc1.O=C(O)c1ccccn1.O=C(O)c1ccnc(C(=O)O)c1.O=C(O)c1ccnc(C(=O)O)c1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C11H13NO4.C10H13NO2.3C9H9NO4.C8H7NO4.3C8H9NO2.2C7H5NO4.2C7H7NO2.C6H5NO2.7CO2/c1-3-15-10(13)8-5-6-12-9(7-8)11(14)16-4-2;1-3-8-5-6-9(11-7-8)10(12)13-4-2;1-13-8(11)6-3-4-10-7(5-6)9(12)14-2;1-2-14-9(13)6-3-4-10-7(5-6)8(11)12;1-2-14-9(13)7-5-6(8(11)12)3-4-10-7;1-13-8(12)6-4-5(7(10)11)2-3-9-6;1-6-3-4-7(9-5-6)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;2*9-6(10)4-1-2-8-5(3-4)7(11)12;1-5-2-3-6(7(9)10)8-4-5;1-10-7(9)6-4-2-3-5-8-6;8-6(9)5-3-1-2-4-7-5;7*2-1-3/h5-7H,3-4H2,1-2H3;5-7H,3-4H2,1-2H3;3-5H,1-2H3;2*3-5H,2H2,1H3,(H,11,12);2-4H,1H3,(H,10,11);3-5H,1-2H3;3-5H,2H2,1H3,(H,10,11);3-6H,2H2,1H3;2*1-3H,(H,9,10)(H,11,12);2-4H,1H3,(H,9,10);2-5H,1H3;1-4H,(H,8,9);;;;;;;
InChIKeyZNLKOBIRJHHLPE-UHFFFAOYSA-N
XLogP9.77
TPSA1081.74 Ų
H-Bond Donors10
H-Bond Acceptors60
Rotatable Bonds29
Heavy Atoms191
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002662.30
LogP ≤ 59.77
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1060

Computed Properties (RDKit)

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

Analyze heptakis(carbon dioxide);diethyl pyridine-2,4-dicarboxylate;dimethyl pyridine-2,4-dicarboxylate;2-ethoxycarbonylpyridine-4-carboxylic acid;4-ethoxycarbonylpyridine-2-carboxylic acid;ethyl 5-ethylpyridine-2-carboxylate;ethyl pyridine-2-carboxylate;5-ethylpyridine-2-carboxylic acid;2-methoxycarbonylpyridine-4-carboxylic acid;methyl 5-methylpyridine-2-carboxylate;methyl pyridine-2-carboxylate;5-methylpyridine-2-carboxylic acid;pyridine-2-carboxylic acid;bis(pyridine-2,4-dicarboxylic acid) with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-methylpyridine-2-carboxylate;ethyl 5-methylpyridine-2-carboxylate
CID 158456566
carbon dioxide;methyl 5-methylpyridine-2-carboxylate
CID 157165111
bis(2-phenylethyl) pyridine-2,4-dicarboxylate;dipropan-2-yl pyridine-2,4-dicarboxylate;2-ethoxycarbonylpyridine-4-carboxylic acid;4-ethoxycarbonylpyridine-2-carboxylic acid;2-propan-2-yloxycarbonylpyridine-4-carboxylic acid
CID 158617710
ethyl pyridine-2-carboxylate
CID 17307
2-O-ethyl 5-O-methyl pyridine-2,5-dicarboxylate
CID 152564133
ethane;2-ethoxycarbonylpyridine-4-carboxylic acid;2-propan-2-yloxycarbonylpyridine-4-carboxylic acid
CID 145150631
bis(2-phenylethyl) pyridine-2,4-dicarboxylate
CID 69102039
ethyl 4-acetylpyridine-2-carboxylate;ethyl 4-(2-hydroxypropan-2-yl)pyridine-2-carboxylate;4-(2-hydroxypropan-2-yl)pyridine-2-carboxylic acid;1-pyridin-4-ylethanone
CID 158019087
hydrazine;pyridine-2,4-dicarboxylic acid
CID 71369189
ethyl 4-(4,4,4-trifluoro-3-oxobutanoyl)pyridine-2-carboxylate
CID 58955791
pyridine;pyridine-2,4-dicarboxylic acid
CID 159305579
4-O-ethyl 2-O,5-O-dimethyl pyridine-2,4,5-tricarboxylate
CID 23171065

Frequently Asked Questions

What is the IUPAC name of heptakis(carbon dioxide);diethyl pyridine-2,4-dicarboxylate;dimethyl pyridine-2,4-dicarboxylate;2-ethoxycarbonylpyridine-4-carboxylic acid;4-ethoxycarbonylpyridine-2-carboxylic acid;ethyl 5-ethylpyridine-2-carboxylate;ethyl pyridine-2-carboxylate;5-ethylpyridine-2-carboxylic acid;2-methoxycarbonylpyridine-4-carboxylic acid;methyl 5-methylpyridine-2-carboxylate;methyl pyridine-2-carboxylate;5-methylpyridine-2-carboxylic acid;pyridine-2-carboxylic acid;bis(pyridine-2,4-dicarboxylic acid)?
The IUPAC name of heptakis(carbon dioxide);diethyl pyridine-2,4-dicarboxylate;dimethyl pyridine-2,4-dicarboxylate;2-ethoxycarbonylpyridine-4-carboxylic acid;4-ethoxycarbonylpyridine-2-carboxylic acid;ethyl 5-ethylpyridine-2-carboxylate;ethyl pyridine-2-carboxylate;5-ethylpyridine-2-carboxylic acid;2-methoxycarbonylpyridine-4-carboxylic acid;methyl 5-methylpyridine-2-carboxylate;methyl pyridine-2-carboxylate;5-methylpyridine-2-carboxylic acid;pyridine-2-carboxylic acid;bis(pyridine-2,4-dicarboxylic acid) (CID 162168400) is heptakis(carbon dioxide);diethyl pyridine-2,4-dicarboxylate;dimethyl pyridine-2,4-dicarboxylate;2-ethoxycarbonylpyridine-4-carboxylic acid;4-ethoxycarbonylpyridine-2-carboxylic acid;ethyl 5-ethylpyridine-2-carboxylate;ethyl pyridine-2-carboxylate;5-ethylpyridine-2-carboxylic acid;2-methoxycarbonylpyridine-4-carboxylic acid;methyl 5-methylpyridine-2-carboxylate;methyl pyridine-2-carboxylate;5-methylpyridine-2-carboxylic acid;pyridine-2-carboxylic acid;bis(pyridine-2,4-dicarboxylic acid).
What is the SMILES notation for heptakis(carbon dioxide);diethyl pyridine-2,4-dicarboxylate;dimethyl pyridine-2,4-dicarboxylate;2-ethoxycarbonylpyridine-4-carboxylic acid;4-ethoxycarbonylpyridine-2-carboxylic acid;ethyl 5-ethylpyridine-2-carboxylate;ethyl pyridine-2-carboxylate;5-ethylpyridine-2-carboxylic acid;2-methoxycarbonylpyridine-4-carboxylic acid;methyl 5-methylpyridine-2-carboxylate;methyl pyridine-2-carboxylate;5-methylpyridine-2-carboxylic acid;pyridine-2-carboxylic acid;bis(pyridine-2,4-dicarboxylic acid)?
The canonical SMILES for heptakis(carbon dioxide);diethyl pyridine-2,4-dicarboxylate;dimethyl pyridine-2,4-dicarboxylate;2-ethoxycarbonylpyridine-4-carboxylic acid;4-ethoxycarbonylpyridine-2-carboxylic acid;ethyl 5-ethylpyridine-2-carboxylate;ethyl pyridine-2-carboxylate;5-ethylpyridine-2-carboxylic acid;2-methoxycarbonylpyridine-4-carboxylic acid;methyl 5-methylpyridine-2-carboxylate;methyl pyridine-2-carboxylate;5-methylpyridine-2-carboxylic acid;pyridine-2-carboxylic acid;bis(pyridine-2,4-dicarboxylic acid) is CCOC(=O)c1cc(C(=O)O)ccn1.CCOC(=O)c1ccc(CC)cn1.CCOC(=O)c1ccccn1.CCOC(=O)c1ccnc(C(=O)O)c1.CCOC(=O)c1ccnc(C(=O)OCC)c1.CCc1ccc(C(=O)O)nc1.COC(=O)c1cc(C(=O)O)ccn1.COC(=O)c1ccc(C)cn1.COC(=O)c1ccccn1.COC(=O)c1ccnc(C(=O)OC)c1.Cc1ccc(C(=O)O)nc1.O=C(O)c1ccccn1.O=C(O)c1ccnc(C(=O)O)c1.O=C(O)c1ccnc(C(=O)O)c1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.
What is the InChIKey of heptakis(carbon dioxide);diethyl pyridine-2,4-dicarboxylate;dimethyl pyridine-2,4-dicarboxylate;2-ethoxycarbonylpyridine-4-carboxylic acid;4-ethoxycarbonylpyridine-2-carboxylic acid;ethyl 5-ethylpyridine-2-carboxylate;ethyl pyridine-2-carboxylate;5-ethylpyridine-2-carboxylic acid;2-methoxycarbonylpyridine-4-carboxylic acid;methyl 5-methylpyridine-2-carboxylate;methyl pyridine-2-carboxylate;5-methylpyridine-2-carboxylic acid;pyridine-2-carboxylic acid;bis(pyridine-2,4-dicarboxylic acid)?
The InChIKey is ZNLKOBIRJHHLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4.C10H13NO2.3C9H9NO4.C8H7NO4.3C8H9NO2.2C7H5NO4.2C7H7NO2.C6H5NO2.7CO2/c1-3-15-10(13)8-5-6-12-9(7-8)11(14)16-4-2;1-3-8-5-6-9(11-7-8)10(12)13-4-2;1-13-8(11)6-3-4-10-7(5-6)9(12)14-2;1-2-14-9(13)6-3-4-10-7(5-6)8(11)12;1-2-14-9(13)7-5-6(8(11)12)3-4-10-7;1-13-8(12)6-4-5(7(10)11)2-3-9-6;1-6-3-4-7(9-5-6)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;2*9-6(10)4-1-2-8-5(3-4)7(11)12;1-5-2-3-6(7(9)10)8-4-5;1-10-7(9)6-4-2-3-5-8-6;8-6(9)5-3-1-2-4-7-5;7*2-1-3/h5-7H,3-4H2,1-2H3;5-7H,3-4H2,1-2H3;3-5H,1-2H3;2*3-5H,2H2,1H3,(H,11,12);2-4H,1H3,(H,10,11);3-5H,1-2H3;3-5H,2H2,1H3,(H,10,11);3-6H,2H2,1H3;2*1-3H,(H,9,10)(H,11,12);2-4H,1H3,(H,9,10);2-5H,1H3;1-4H,(H,8,9);;;;;;;.
What are the key properties of heptakis(carbon dioxide);diethyl pyridine-2,4-dicarboxylate;dimethyl pyridine-2,4-dicarboxylate;2-ethoxycarbonylpyridine-4-carboxylic acid;4-ethoxycarbonylpyridine-2-carboxylic acid;ethyl 5-ethylpyridine-2-carboxylate;ethyl pyridine-2-carboxylate;5-ethylpyridine-2-carboxylic acid;2-methoxycarbonylpyridine-4-carboxylic acid;methyl 5-methylpyridine-2-carboxylate;methyl pyridine-2-carboxylate;5-methylpyridine-2-carboxylic acid;pyridine-2-carboxylic acid;bis(pyridine-2,4-dicarboxylic acid)?
heptakis(carbon dioxide);diethyl pyridine-2,4-dicarboxylate;dimethyl pyridine-2,4-dicarboxylate;2-ethoxycarbonylpyridine-4-carboxylic acid;4-ethoxycarbonylpyridine-2-carboxylic acid;ethyl 5-ethylpyridine-2-carboxylate;ethyl pyridine-2-carboxylate;5-ethylpyridine-2-carboxylic acid;2-methoxycarbonylpyridine-4-carboxylic acid;methyl 5-methylpyridine-2-carboxylate;methyl pyridine-2-carboxylate;5-methylpyridine-2-carboxylic acid;pyridine-2-carboxylic acid;bis(pyridine-2,4-dicarboxylic acid) has a molecular weight of 2662.30 g/mol, XLogP of 9.77, 29 rotatable bonds, 10 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for heptakis(carbon dioxide);diethyl pyridine-2,4-dicarboxylate;dimethyl pyridine-2,4-dicarboxylate;2-ethoxycarbonylpyridine-4-carboxylic acid;4-ethoxycarbonylpyridine-2-carboxylic acid;ethyl 5-ethylpyridine-2-carboxylate;ethyl pyridine-2-carboxylate;5-ethylpyridine-2-carboxylic acid;2-methoxycarbonylpyridine-4-carboxylic acid;methyl 5-methylpyridine-2-carboxylate;methyl pyridine-2-carboxylate;5-methylpyridine-2-carboxylic acid;pyridine-2-carboxylic acid;bis(pyridine-2,4-dicarboxylic acid) is sourced from PubChem (CID 162168400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).