ethyl 5-ethyl-2-methyl-1-oxido-6-propylpyridin-1-ium-3-carboxylate

C14H21NO3 — CID 135067777

IUPACethyl 5-ethyl-2-methyl-1-oxido-6-propylpyridin-1-ium-3-carboxylate
SMILESCCCc1c(CC)cc(C(=O)OCC)c(C)[n+]1[O-]
InChIInChI=1S/C14H21NO3/c1-5-8-13-11(6-2)9-12(10(4)15(13)17)14(16)18-7-3/h9H,5-8H2,1-4H3
InChIKeyYPOFAEBZZVBRLD-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.32
Rot. Bonds5

About ethyl 5-ethyl-2-methyl-1-oxido-6-propylpyridin-1-ium-3-carboxylate

ethyl 5-ethyl-2-methyl-1-oxido-6-propylpyridin-1-ium-3-carboxylate (PubChem CID 135067777) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is ethyl 5-ethyl-2-methyl-1-oxido-6-propylpyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-2-methyl-1-oxido-6-propylpyridin-1-ium-3-carboxylate
PubChem CID135067777
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nameethyl 5-ethyl-2-methyl-1-oxido-6-propylpyridin-1-ium-3-carboxylate
SMILESCCCc1c(CC)cc(C(=O)OCC)c(C)[n+]1[O-]
InChIInChI=1S/C14H21NO3/c1-5-8-13-11(6-2)9-12(10(4)15(13)17)14(16)18-7-3/h9H,5-8H2,1-4H3
InChIKeyYPOFAEBZZVBRLD-UHFFFAOYSA-N
XLogP2.32
TPSA53.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

ethyl 5-ethyl-2-methyl-6-propylpyridine-3-carboxylate
CID 112561934
ethyl 5-chloro-2-methyl-1-oxidopyridin-1-ium-3-carboxylate
CID 68864703
ethyl 2-amino-3-propylbenzoate
CID 60835647
ethyl 4-hydroxy-2-propylbenzoate
CID 66937592
2-O-butyl 1-O-ethyl 4-ethyl-5-methylbenzene-1,2-dicarboxylate
CID 23502143
ethyl 6-propyl-1,3-benzodioxole-5-carboxylate
CID 91664941
carbonic acid;ethyl 2-propylbenzoate
CID 174721035
tetraethyl pentacene-2,3,9,10-tetracarboxylate
CID 102587612
ethyl 3-propyl-1,2-thiazole-4-carboxylate
CID 127263091
ethyl 3-ethyl-2-hydroxybenzoate
CID 101432634
diethyl 1-oxidoquinolin-1-ium-2,3-dicarboxylate
CID 13351919
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-2-methyl-1-oxido-6-propylpyridin-1-ium-3-carboxylate?
The IUPAC name of ethyl 5-ethyl-2-methyl-1-oxido-6-propylpyridin-1-ium-3-carboxylate (CID 135067777) is ethyl 5-ethyl-2-methyl-1-oxido-6-propylpyridin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-2-methyl-1-oxido-6-propylpyridin-1-ium-3-carboxylate?
The canonical SMILES for ethyl 5-ethyl-2-methyl-1-oxido-6-propylpyridin-1-ium-3-carboxylate is CCCc1c(CC)cc(C(=O)OCC)c(C)[n+]1[O-].
What is the InChIKey of ethyl 5-ethyl-2-methyl-1-oxido-6-propylpyridin-1-ium-3-carboxylate?
The InChIKey is YPOFAEBZZVBRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-5-8-13-11(6-2)9-12(10(4)15(13)17)14(16)18-7-3/h9H,5-8H2,1-4H3.
What are the key properties of ethyl 5-ethyl-2-methyl-1-oxido-6-propylpyridin-1-ium-3-carboxylate?
ethyl 5-ethyl-2-methyl-1-oxido-6-propylpyridin-1-ium-3-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-2-methyl-1-oxido-6-propylpyridin-1-ium-3-carboxylate is sourced from PubChem (CID 135067777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).