2-(4-tert-butylpyridin-1-ium-1-yl)ethyl acetate bromide

C13H20BrNO2 — CID 3052612

IUPAC2-(4-tert-butylpyridin-1-ium-1-yl)ethyl acetate bromide
SMILESCC(=O)OCC[n+]1ccc(C(C)(C)C)cc1.[Br-]
InChIInChI=1S/C13H20NO2.BrH/c1-11(15)16-10-9-14-7-5-12(6-8-14)13(2,3)4;/h5-8H,9-10H2,1-4H3;1H/q+1;/p-1
InChIKeyOZWMMAGTYOWNJK-UHFFFAOYSA-M
MW302.21 g/mol
LogP-1.16
Rot. Bonds3

About 2-(4-tert-butylpyridin-1-ium-1-yl)ethyl acetate bromide

2-(4-tert-butylpyridin-1-ium-1-yl)ethyl acetate bromide (PubChem CID 3052612) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is 2-(4-tert-butylpyridin-1-ium-1-yl)ethyl acetate bromide.

Molecular Properties

Compound Name2-(4-tert-butylpyridin-1-ium-1-yl)ethyl acetate bromide
PubChem CID3052612
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name2-(4-tert-butylpyridin-1-ium-1-yl)ethyl acetate bromide
SMILESCC(=O)OCC[n+]1ccc(C(C)(C)C)cc1.[Br-]
InChIInChI=1S/C13H20NO2.BrH/c1-11(15)16-10-9-14-7-5-12(6-8-14)13(2,3)4;/h5-8H,9-10H2,1-4H3;1H/q+1;/p-1
InChIKeyOZWMMAGTYOWNJK-UHFFFAOYSA-M
XLogP-1.16
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 5-1.16
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 2-(4-tert-butylpyridin-1-ium-1-yl)ethyl acetate bromide?
The IUPAC name of 2-(4-tert-butylpyridin-1-ium-1-yl)ethyl acetate bromide (CID 3052612) is 2-(4-tert-butylpyridin-1-ium-1-yl)ethyl acetate bromide.
What is the SMILES notation for 2-(4-tert-butylpyridin-1-ium-1-yl)ethyl acetate bromide?
The canonical SMILES for 2-(4-tert-butylpyridin-1-ium-1-yl)ethyl acetate bromide is CC(=O)OCC[n+]1ccc(C(C)(C)C)cc1.[Br-].
What is the InChIKey of 2-(4-tert-butylpyridin-1-ium-1-yl)ethyl acetate bromide?
The InChIKey is OZWMMAGTYOWNJK-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H20NO2.BrH/c1-11(15)16-10-9-14-7-5-12(6-8-14)13(2,3)4;/h5-8H,9-10H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2-(4-tert-butylpyridin-1-ium-1-yl)ethyl acetate bromide?
2-(4-tert-butylpyridin-1-ium-1-yl)ethyl acetate bromide has a molecular weight of 302.21 g/mol, XLogP of -1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylpyridin-1-ium-1-yl)ethyl acetate bromide is sourced from PubChem (CID 3052612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).