dimethyl 2,4,6-trimethyl-1-oxidopyridin-1-ium-3,5-dicarboxylate

C12H15NO5 — CID 15448288

IUPACdimethyl 2,4,6-trimethyl-1-oxidopyridin-1-ium-3,5-dicarboxylate
SMILESCOC(=O)c1c(C)c(C(=O)OC)c(C)[n+]([O-])c1C
InChIInChI=1S/C12H15NO5/c1-6-9(11(14)17-4)7(2)13(16)8(3)10(6)12(15)18-5/h1-5H3
InChIKeyFAINDKONHMEIAB-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.82
Rot. Bonds2

About dimethyl 2,4,6-trimethyl-1-oxidopyridin-1-ium-3,5-dicarboxylate

dimethyl 2,4,6-trimethyl-1-oxidopyridin-1-ium-3,5-dicarboxylate (PubChem CID 15448288) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is dimethyl 2,4,6-trimethyl-1-oxidopyridin-1-ium-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,4,6-trimethyl-1-oxidopyridin-1-ium-3,5-dicarboxylate
PubChem CID15448288
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Namedimethyl 2,4,6-trimethyl-1-oxidopyridin-1-ium-3,5-dicarboxylate
SMILESCOC(=O)c1c(C)c(C(=O)OC)c(C)[n+]([O-])c1C
InChIInChI=1S/C12H15NO5/c1-6-9(11(14)17-4)7(2)13(16)8(3)10(6)12(15)18-5/h1-5H3
InChIKeyFAINDKONHMEIAB-UHFFFAOYSA-N
XLogP0.82
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

trimethyl 4,5,6-trimethylbenzene-1,2,3-tricarboxylate
CID 58142568
methyl 2-bromo-3,4,5,6-tetramethylbenzoate
CID 617466
pentamethyl 6-[[2,3,4,5,6-pentakis(methoxycarbonyl)benzoyl]disulfanyl]carbonylbenzene-1,2,3,4,5-pentacarboxylate
CID 139921391
dimethyl 2,5-dimethylfuran-3,4-dicarboxylate
CID 12706089
dimethyl 3,6-dimethylpyridazine-4,5-dicarboxylate
CID 10878792
methyl 3,6-dimethoxy-2-methylbenzoate
CID 10536412
trimethyl 2-methoxy-4-methylbenzene-1,3,5-tricarboxylate
CID 173058524
methyl 7-[(4-hydroxyphenyl)methylamino]-1,3-dimethyl-2-oxido-5,8-dioxoisoquinolin-2-ium-4-carboxylate
CID 163360818
methyl 6-[(4-bromophenyl)methylamino]-1,3-dimethyl-2-oxido-5,8-dioxoisoquinolin-2-ium-4-carboxylate
CID 165437411
methyl 2,3,4,5,6-pentachlorobenzoate
CID 12827694
methyl 3-methyl-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 14517505
ethyl 1,3-dimethyl-2-oxido-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carboxylate
CID 134841692

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,4,6-trimethyl-1-oxidopyridin-1-ium-3,5-dicarboxylate?
The IUPAC name of dimethyl 2,4,6-trimethyl-1-oxidopyridin-1-ium-3,5-dicarboxylate (CID 15448288) is dimethyl 2,4,6-trimethyl-1-oxidopyridin-1-ium-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2,4,6-trimethyl-1-oxidopyridin-1-ium-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2,4,6-trimethyl-1-oxidopyridin-1-ium-3,5-dicarboxylate is COC(=O)c1c(C)c(C(=O)OC)c(C)[n+]([O-])c1C.
What is the InChIKey of dimethyl 2,4,6-trimethyl-1-oxidopyridin-1-ium-3,5-dicarboxylate?
The InChIKey is FAINDKONHMEIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-6-9(11(14)17-4)7(2)13(16)8(3)10(6)12(15)18-5/h1-5H3.
What are the key properties of dimethyl 2,4,6-trimethyl-1-oxidopyridin-1-ium-3,5-dicarboxylate?
dimethyl 2,4,6-trimethyl-1-oxidopyridin-1-ium-3,5-dicarboxylate has a molecular weight of 253.25 g/mol, XLogP of 0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,4,6-trimethyl-1-oxidopyridin-1-ium-3,5-dicarboxylate is sourced from PubChem (CID 15448288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).