2-(4,5-dibutoxy-1-oxidopyridin-1-ium-2-yl)-1,3-oxazole-4-carboxylic acid

C17H22N2O6 — CID 67963629

IUPAC2-(4,5-dibutoxy-1-oxidopyridin-1-ium-2-yl)-1,3-oxazole-4-carboxylic acid
SMILESCCCCOc1cc(-c2nc(C(=O)O)co2)[n+]([O-])cc1OCCCC
InChIInChI=1S/C17H22N2O6/c1-3-5-7-23-14-9-13(16-18-12(11-25-16)17(20)21)19(22)10-15(14)24-8-6-4-2/h9-11H,3-8H2,1-2H3,(H,20,21)
InChIKeyLSODBVDOHWTIGF-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.03
Rot. Bonds10

About 2-(4,5-dibutoxy-1-oxidopyridin-1-ium-2-yl)-1,3-oxazole-4-carboxylic acid

2-(4,5-dibutoxy-1-oxidopyridin-1-ium-2-yl)-1,3-oxazole-4-carboxylic acid (PubChem CID 67963629) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-(4,5-dibutoxy-1-oxidopyridin-1-ium-2-yl)-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4,5-dibutoxy-1-oxidopyridin-1-ium-2-yl)-1,3-oxazole-4-carboxylic acid
PubChem CID67963629
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Name2-(4,5-dibutoxy-1-oxidopyridin-1-ium-2-yl)-1,3-oxazole-4-carboxylic acid
SMILESCCCCOc1cc(-c2nc(C(=O)O)co2)[n+]([O-])cc1OCCCC
InChIInChI=1S/C17H22N2O6/c1-3-5-7-23-14-9-13(16-18-12(11-25-16)17(20)21)19(22)10-15(14)24-8-6-4-2/h9-11H,3-8H2,1-2H3,(H,20,21)
InChIKeyLSODBVDOHWTIGF-UHFFFAOYSA-N
XLogP3.03
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dibutoxy-1-oxidopyridin-1-ium-2-yl)-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-(4,5-dibutoxy-1-oxidopyridin-1-ium-2-yl)-1,3-oxazole-4-carboxylic acid (CID 67963629) is 2-(4,5-dibutoxy-1-oxidopyridin-1-ium-2-yl)-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-(4,5-dibutoxy-1-oxidopyridin-1-ium-2-yl)-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-(4,5-dibutoxy-1-oxidopyridin-1-ium-2-yl)-1,3-oxazole-4-carboxylic acid is CCCCOc1cc(-c2nc(C(=O)O)co2)[n+]([O-])cc1OCCCC.
What is the InChIKey of 2-(4,5-dibutoxy-1-oxidopyridin-1-ium-2-yl)-1,3-oxazole-4-carboxylic acid?
The InChIKey is LSODBVDOHWTIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6/c1-3-5-7-23-14-9-13(16-18-12(11-25-16)17(20)21)19(22)10-15(14)24-8-6-4-2/h9-11H,3-8H2,1-2H3,(H,20,21).
What are the key properties of 2-(4,5-dibutoxy-1-oxidopyridin-1-ium-2-yl)-1,3-oxazole-4-carboxylic acid?
2-(4,5-dibutoxy-1-oxidopyridin-1-ium-2-yl)-1,3-oxazole-4-carboxylic acid has a molecular weight of 350.37 g/mol, XLogP of 3.03, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dibutoxy-1-oxidopyridin-1-ium-2-yl)-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 67963629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).