sodium;benzaldehyde;ethane;methanol;methanolate;methyl 6-methylpyridine-3-carboxylate;tris(methyl 6-[(E)-2-phenylethenyl]pyridine-3-carboxylate);6-[(E)-2-phenylethenyl]pyridine-3-carboxylic acid

C84H96N5NaO13 — CID 161457185

IUPACsodium;benzaldehyde;ethane;methanol;methanolate;methyl 6-methylpyridine-3-carboxylate;tris(methyl 6-[(E)-2-phenylethenyl]pyridine-3-carboxylate);6-[(E)-2-phenylethenyl]pyridine-3-carboxylic acid
SMILESCC.CC.CC.CC.CO.COC(=O)c1ccc(/C=C/c2ccccc2)nc1.COC(=O)c1ccc(/C=C/c2ccccc2)nc1.COC(=O)c1ccc(/C=C/c2ccccc2)nc1.COC(=O)c1ccc(C)nc1.C[O-].O=C(O)c1ccc(/C=C/c2ccccc2)nc1.O=Cc1ccccc1.[Na+]
InChIInChI=1S/3C15H13NO2.C14H11NO2.C8H9NO2.C7H6O.4C2H6.CH4O.CH3O.Na/c3*1-18-15(17)13-8-10-14(16-11-13)9-7-12-5-3-2-4-6-12;16-14(17)12-7-9-13(15-10-12)8-6-11-4-2-1-3-5-11;1-6-3-4-7(5-9-6)8(10)11-2;8-6-7-4-2-1-3-5-7;6*1-2;/h3*2-11H,1H3;1-10H,(H,16,17);3-5H,1-2H3;1-6H;4*1-2H3;2H,1H3;1H3;/q;;;;;;;;;;;-1;+1/b3*9-7+;8-6+;;;;;;;;;
InChIKeyWBHRUMCHDVWDOJ-CMLXRONZSA-N
MW1406.70 g/mol
LogP14.44
Rot. Bonds14

About sodium;benzaldehyde;ethane;methanol;methanolate;methyl 6-methylpyridine-3-carboxylate;tris(methyl 6-[(E)-2-phenylethenyl]pyridine-3-carboxylate);6-[(E)-2-phenylethenyl]pyridine-3-carboxylic acid

sodium;benzaldehyde;ethane;methanol;methanolate;methyl 6-methylpyridine-3-carboxylate;tris(methyl 6-[(E)-2-phenylethenyl]pyridine-3-carboxylate);6-[(E)-2-phenylethenyl]pyridine-3-carboxylic acid (PubChem CID 161457185) has the molecular formula C84H96N5NaO13 and a molecular weight of 1406.70 g/mol. Its IUPAC name is sodium;benzaldehyde;ethane;methanol;methanolate;methyl 6-methylpyridine-3-carboxylate;tris(methyl 6-[(E)-2-phenylethenyl]pyridine-3-carboxylate);6-[(E)-2-phenylethenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Namesodium;benzaldehyde;ethane;methanol;methanolate;methyl 6-methylpyridine-3-carboxylate;tris(methyl 6-[(E)-2-phenylethenyl]pyridine-3-carboxylate);6-[(E)-2-phenylethenyl]pyridine-3-carboxylic acid
PubChem CID161457185
Molecular FormulaC84H96N5NaO13
Molecular Weight1406.70 g/mol
Exact Mass1405.69
IUPAC Namesodium;benzaldehyde;ethane;methanol;methanolate;methyl 6-methylpyridine-3-carboxylate;tris(methyl 6-[(E)-2-phenylethenyl]pyridine-3-carboxylate);6-[(E)-2-phenylethenyl]pyridine-3-carboxylic acid
SMILESCC.CC.CC.CC.CO.COC(=O)c1ccc(/C=C/c2ccccc2)nc1.COC(=O)c1ccc(/C=C/c2ccccc2)nc1.COC(=O)c1ccc(/C=C/c2ccccc2)nc1.COC(=O)c1ccc(C)nc1.C[O-].O=C(O)c1ccc(/C=C/c2ccccc2)nc1.O=Cc1ccccc1.[Na+]
InChIInChI=1S/3C15H13NO2.C14H11NO2.C8H9NO2.C7H6O.4C2H6.CH4O.CH3O.Na/c3*1-18-15(17)13-8-10-14(16-11-13)9-7-12-5-3-2-4-6-12;16-14(17)12-7-9-13(15-10-12)8-6-11-4-2-1-3-5-11;1-6-3-4-7(5-9-6)8(10)11-2;8-6-7-4-2-1-3-5-7;6*1-2;/h3*2-11H,1H3;1-10H,(H,16,17);3-5H,1-2H3;1-6H;4*1-2H3;2H,1H3;1H3;/q;;;;;;;;;;;-1;+1/b3*9-7+;8-6+;;;;;;;;;
InChIKeyWBHRUMCHDVWDOJ-CMLXRONZSA-N
XLogP14.44
TPSA267.31 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001406.70
LogP ≤ 514.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze sodium;benzaldehyde;ethane;methanol;methanolate;methyl 6-methylpyridine-3-carboxylate;tris(methyl 6-[(E)-2-phenylethenyl]pyridine-3-carboxylate);6-[(E)-2-phenylethenyl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

ethyl 6-[(3R,5S)-3,5-bis(3-ethoxycarbonyl-4-pyridinyl)cyclohexyl]pyridine-3-carboxylate
CID 17759360
Diethyl 2,2'-bipyridine-4,4'-dicarboxylate
CID 139049162
Methyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 87802068
Ethyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;ethyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 159227653
Dipotassium;sodium;ethyl formate;2-fluoro-4-iodopyridine;2-fluoro-4-iodopyridine-3-carbaldehyde;2-fluoro-4-iodopyridine-3-carboxylic acid;2-fluoropyridine;hydride;methane;methyl 2-fluoro-4-iodopyridine-3-carboxylate;methyl 4-iodo-2-(2-phenylethyl)pyridine-3-carboxylate;methylperoxymethane;oxido formate;2,2,2-trifluoroacetaldehyde;chlorite
CID 161490730
[3-(Pyridine-3-carbonyloxy)-2-[[3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propoxy]methyl]-2-(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate
CID 101248686
Ruthenium(II)-tris(2,2'-bipyridyl-4,4'-dicarboxylate)
CID 129713188
Gadolinium terpyridinate
CID 129814330
Ruthenium bipyridinate
CID 129814891
Bis(6-(5-carboxy-2-pyridinyl)pyridine-3-carboxylate);lead(2+)
CID 139060823
Ethyl 2-phenyl-6-pyridin-2-ylpyridine-4-carboxylate
CID 139126464
4-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]benzoic acid
CID 139202352

Frequently Asked Questions

What is the IUPAC name of sodium;benzaldehyde;ethane;methanol;methanolate;methyl 6-methylpyridine-3-carboxylate;tris(methyl 6-[(E)-2-phenylethenyl]pyridine-3-carboxylate);6-[(E)-2-phenylethenyl]pyridine-3-carboxylic acid?
The IUPAC name of sodium;benzaldehyde;ethane;methanol;methanolate;methyl 6-methylpyridine-3-carboxylate;tris(methyl 6-[(E)-2-phenylethenyl]pyridine-3-carboxylate);6-[(E)-2-phenylethenyl]pyridine-3-carboxylic acid (CID 161457185) is sodium;benzaldehyde;ethane;methanol;methanolate;methyl 6-methylpyridine-3-carboxylate;tris(methyl 6-[(E)-2-phenylethenyl]pyridine-3-carboxylate);6-[(E)-2-phenylethenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for sodium;benzaldehyde;ethane;methanol;methanolate;methyl 6-methylpyridine-3-carboxylate;tris(methyl 6-[(E)-2-phenylethenyl]pyridine-3-carboxylate);6-[(E)-2-phenylethenyl]pyridine-3-carboxylic acid?
The canonical SMILES for sodium;benzaldehyde;ethane;methanol;methanolate;methyl 6-methylpyridine-3-carboxylate;tris(methyl 6-[(E)-2-phenylethenyl]pyridine-3-carboxylate);6-[(E)-2-phenylethenyl]pyridine-3-carboxylic acid is CC.CC.CC.CC.CO.COC(=O)c1ccc(/C=C/c2ccccc2)nc1.COC(=O)c1ccc(/C=C/c2ccccc2)nc1.COC(=O)c1ccc(/C=C/c2ccccc2)nc1.COC(=O)c1ccc(C)nc1.C[O-].O=C(O)c1ccc(/C=C/c2ccccc2)nc1.O=Cc1ccccc1.[Na+].
What is the InChIKey of sodium;benzaldehyde;ethane;methanol;methanolate;methyl 6-methylpyridine-3-carboxylate;tris(methyl 6-[(E)-2-phenylethenyl]pyridine-3-carboxylate);6-[(E)-2-phenylethenyl]pyridine-3-carboxylic acid?
The InChIKey is WBHRUMCHDVWDOJ-CMLXRONZSA-N. The full InChI is InChI=1S/3C15H13NO2.C14H11NO2.C8H9NO2.C7H6O.4C2H6.CH4O.CH3O.Na/c3*1-18-15(17)13-8-10-14(16-11-13)9-7-12-5-3-2-4-6-12;16-14(17)12-7-9-13(15-10-12)8-6-11-4-2-1-3-5-11;1-6-3-4-7(5-9-6)8(10)11-2;8-6-7-4-2-1-3-5-7;6*1-2;/h3*2-11H,1H3;1-10H,(H,16,17);3-5H,1-2H3;1-6H;4*1-2H3;2H,1H3;1H3;/q;;;;;;;;;;;-1;+1/b3*9-7+;8-6+;;;;;;;;;.
What are the key properties of sodium;benzaldehyde;ethane;methanol;methanolate;methyl 6-methylpyridine-3-carboxylate;tris(methyl 6-[(E)-2-phenylethenyl]pyridine-3-carboxylate);6-[(E)-2-phenylethenyl]pyridine-3-carboxylic acid?
sodium;benzaldehyde;ethane;methanol;methanolate;methyl 6-methylpyridine-3-carboxylate;tris(methyl 6-[(E)-2-phenylethenyl]pyridine-3-carboxylate);6-[(E)-2-phenylethenyl]pyridine-3-carboxylic acid has a molecular weight of 1406.70 g/mol, XLogP of 14.44, 14 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzaldehyde;ethane;methanol;methanolate;methyl 6-methylpyridine-3-carboxylate;tris(methyl 6-[(E)-2-phenylethenyl]pyridine-3-carboxylate);6-[(E)-2-phenylethenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 161457185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).