methyl 2-(4,5-dibutoxy-1-hydroxypyridin-1-ium-2-yl)-1,3-oxazole-4-carboxylate

C18H25N2O6+ — CID 136951760

IUPACmethyl 2-(4,5-dibutoxy-1-hydroxypyridin-1-ium-2-yl)-1,3-oxazole-4-carboxylate
SMILESCCCCOc1cc(-c2nc(C(=O)OC)co2)[n+](O)cc1OCCCC
InChIInChI=1S/C18H25N2O6/c1-4-6-8-24-15-10-14(17-19-13(12-26-17)18(21)23-3)20(22)11-16(15)25-9-7-5-2/h10-12,22H,4-9H2,1-3H3/q+1
InChIKeyUHIVGWGUXIFGSW-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.01
Rot. Bonds10

About methyl 2-(4,5-dibutoxy-1-hydroxypyridin-1-ium-2-yl)-1,3-oxazole-4-carboxylate

methyl 2-(4,5-dibutoxy-1-hydroxypyridin-1-ium-2-yl)-1,3-oxazole-4-carboxylate (PubChem CID 136951760) has the molecular formula C18H25N2O6+ and a molecular weight of 365.41 g/mol. Its IUPAC name is methyl 2-(4,5-dibutoxy-1-hydroxypyridin-1-ium-2-yl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4,5-dibutoxy-1-hydroxypyridin-1-ium-2-yl)-1,3-oxazole-4-carboxylate
PubChem CID136951760
Molecular FormulaC18H25N2O6+
Molecular Weight365.41 g/mol
Exact Mass365.17
IUPAC Namemethyl 2-(4,5-dibutoxy-1-hydroxypyridin-1-ium-2-yl)-1,3-oxazole-4-carboxylate
SMILESCCCCOc1cc(-c2nc(C(=O)OC)co2)[n+](O)cc1OCCCC
InChIInChI=1S/C18H25N2O6/c1-4-6-8-24-15-10-14(17-19-13(12-26-17)18(21)23-3)20(22)11-16(15)25-9-7-5-2/h10-12,22H,4-9H2,1-3H3/q+1
InChIKeyUHIVGWGUXIFGSW-UHFFFAOYSA-N
XLogP3.01
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-(4,5-dibutoxy-1-hydroxypyridin-1-ium-2-yl)-1,3-oxazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(4,5-dibutoxy-2-pyridinyl)-1,3-oxazole-4-carboxylate
CID 67963632
2-(4,5-dibutoxy-1-oxidopyridin-1-ium-2-yl)-1,3-oxazole-4-carboxylic acid
CID 67963629
methyl 2-tetradecoxy-1,3-oxazole-4-carboxylate
CID 169131542
2-(3-butoxy-4-methoxyphenyl)-1,3-oxazole-4-carbonyl bromide
CID 118336542
ethyl 2-(4-butoxy-3-propan-2-yloxyphenyl)-1,3-oxazole-4-carboxylate
CID 118336683
5-(4,5-dibutoxy-1-oxidopyridin-1-ium-2-yl)-1,2-oxazole-3-carboxylic acid
CID 67963683
methyl 2-(sulfanylmethyl)-1,3-oxazole-4-carboxylate
CID 165481835
CID 88555171
CID 88555171
octyl 2-phenyl-1,3-oxazole-4-carboxylate
CID 71458299
methyl 2-(3-aminophenyl)-1,3-oxazole-4-carboxylate
CID 16731543
methyl 2-(methylsulfonylmethyl)-1,3-oxazole-4-carboxylate
CID 122673312
methyl 2-[[(4-acetamidophenyl)sulfonyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate
CID 3637655

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,5-dibutoxy-1-hydroxypyridin-1-ium-2-yl)-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-(4,5-dibutoxy-1-hydroxypyridin-1-ium-2-yl)-1,3-oxazole-4-carboxylate (CID 136951760) is methyl 2-(4,5-dibutoxy-1-hydroxypyridin-1-ium-2-yl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-(4,5-dibutoxy-1-hydroxypyridin-1-ium-2-yl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-(4,5-dibutoxy-1-hydroxypyridin-1-ium-2-yl)-1,3-oxazole-4-carboxylate is CCCCOc1cc(-c2nc(C(=O)OC)co2)[n+](O)cc1OCCCC.
What is the InChIKey of methyl 2-(4,5-dibutoxy-1-hydroxypyridin-1-ium-2-yl)-1,3-oxazole-4-carboxylate?
The InChIKey is UHIVGWGUXIFGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N2O6/c1-4-6-8-24-15-10-14(17-19-13(12-26-17)18(21)23-3)20(22)11-16(15)25-9-7-5-2/h10-12,22H,4-9H2,1-3H3/q+1.
What are the key properties of methyl 2-(4,5-dibutoxy-1-hydroxypyridin-1-ium-2-yl)-1,3-oxazole-4-carboxylate?
methyl 2-(4,5-dibutoxy-1-hydroxypyridin-1-ium-2-yl)-1,3-oxazole-4-carboxylate has a molecular weight of 365.41 g/mol, XLogP of 3.01, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,5-dibutoxy-1-hydroxypyridin-1-ium-2-yl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 136951760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).