[2-acetyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] acetate

C15H22NO4+ — CID 11111678

IUPAC[2-acetyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] acetate
SMILESCC(=O)OCC(C[n+]1c(C)cc(C)cc1C)OC(C)=O
InChIInChI=1S/C15H22NO4/c1-10-6-11(2)16(12(3)7-10)8-15(20-14(5)18)9-19-13(4)17/h6-7,15H,8-9H2,1-5H3/q+1
InChIKeyZBWBRTGBNOXSFC-UHFFFAOYSA-N
MW280.34 g/mol
LogP1.39
Rot. Bonds5

About [2-acetyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] acetate

[2-acetyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] acetate (PubChem CID 11111678) has the molecular formula C15H22NO4+ and a molecular weight of 280.34 g/mol. Its IUPAC name is [2-acetyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] acetate
PubChem CID11111678
Molecular FormulaC15H22NO4+
Molecular Weight280.34 g/mol
Exact Mass280.15
IUPAC Name[2-acetyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] acetate
SMILESCC(=O)OCC(C[n+]1c(C)cc(C)cc1C)OC(C)=O
InChIInChI=1S/C15H22NO4/c1-10-6-11(2)16(12(3)7-10)8-15(20-14(5)18)9-19-13(4)17/h6-7,15H,8-9H2,1-5H3/q+1
InChIKeyZBWBRTGBNOXSFC-UHFFFAOYSA-N
XLogP1.39
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [2-acetyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] acetate?
The IUPAC name of [2-acetyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] acetate (CID 11111678) is [2-acetyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] acetate.
What is the SMILES notation for [2-acetyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] acetate?
The canonical SMILES for [2-acetyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] acetate is CC(=O)OCC(C[n+]1c(C)cc(C)cc1C)OC(C)=O.
What is the InChIKey of [2-acetyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] acetate?
The InChIKey is ZBWBRTGBNOXSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22NO4/c1-10-6-11(2)16(12(3)7-10)8-15(20-14(5)18)9-19-13(4)17/h6-7,15H,8-9H2,1-5H3/q+1.
What are the key properties of [2-acetyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] acetate?
[2-acetyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] acetate has a molecular weight of 280.34 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] acetate is sourced from PubChem (CID 11111678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).