ethyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetate

C12H18NO2+ — CID 3613493

IUPACethyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetate
SMILESCCOC(=O)C[n+]1c(C)cc(C)cc1C
InChIInChI=1S/C12H18NO2/c1-5-15-12(14)8-13-10(3)6-9(2)7-11(13)4/h6-7H,5,8H2,1-4H3/q+1
InChIKeyVDNQHHRQLXZAOP-UHFFFAOYSA-N
MW208.28 g/mol
LogP1.46
Rot. Bonds3

About ethyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetate

ethyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetate (PubChem CID 3613493) has the molecular formula C12H18NO2+ and a molecular weight of 208.28 g/mol. Its IUPAC name is ethyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetate
PubChem CID3613493
Molecular FormulaC12H18NO2+
Molecular Weight208.28 g/mol
Exact Mass208.13
IUPAC Nameethyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetate
SMILESCCOC(=O)C[n+]1c(C)cc(C)cc1C
InChIInChI=1S/C12H18NO2/c1-5-15-12(14)8-13-10(3)6-9(2)7-11(13)4/h6-7H,5,8H2,1-4H3/q+1
InChIKeyVDNQHHRQLXZAOP-UHFFFAOYSA-N
XLogP1.46
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetate?
The IUPAC name of ethyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetate (CID 3613493) is ethyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetate.
What is the SMILES notation for ethyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetate?
The canonical SMILES for ethyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetate is CCOC(=O)C[n+]1c(C)cc(C)cc1C.
What is the InChIKey of ethyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetate?
The InChIKey is VDNQHHRQLXZAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18NO2/c1-5-15-12(14)8-13-10(3)6-9(2)7-11(13)4/h6-7H,5,8H2,1-4H3/q+1.
What are the key properties of ethyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetate?
ethyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetate has a molecular weight of 208.28 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetate is sourced from PubChem (CID 3613493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).