1-ethyl-3-methylpyridin-1-ium acetate

C10H15NO2 — CID 171570517

IUPAC1-ethyl-3-methylpyridin-1-ium acetate
SMILESCC(=O)[O-].CC[n+]1cccc(C)c1
InChIInChI=1S/C8H12N.C2H4O2/c1-3-9-6-4-5-8(2)7-9;1-2(3)4/h4-7H,3H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyMRXVEIWUSRFAMC-UHFFFAOYSA-M
MW181.23 g/mol
LogP0.06
Rot. Bonds1

About 1-ethyl-3-methylpyridin-1-ium acetate

1-ethyl-3-methylpyridin-1-ium acetate (PubChem CID 171570517) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 1-ethyl-3-methylpyridin-1-ium acetate.

Molecular Properties

Compound Name1-ethyl-3-methylpyridin-1-ium acetate
PubChem CID171570517
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name1-ethyl-3-methylpyridin-1-ium acetate
SMILESCC(=O)[O-].CC[n+]1cccc(C)c1
InChIInChI=1S/C8H12N.C2H4O2/c1-3-9-6-4-5-8(2)7-9;1-2(3)4/h4-7H,3H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyMRXVEIWUSRFAMC-UHFFFAOYSA-M
XLogP0.06
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.06
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 1-ethyl-3-methylpyridin-1-ium acetate?
The IUPAC name of 1-ethyl-3-methylpyridin-1-ium acetate (CID 171570517) is 1-ethyl-3-methylpyridin-1-ium acetate.
What is the SMILES notation for 1-ethyl-3-methylpyridin-1-ium acetate?
The canonical SMILES for 1-ethyl-3-methylpyridin-1-ium acetate is CC(=O)[O-].CC[n+]1cccc(C)c1.
What is the InChIKey of 1-ethyl-3-methylpyridin-1-ium acetate?
The InChIKey is MRXVEIWUSRFAMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12N.C2H4O2/c1-3-9-6-4-5-8(2)7-9;1-2(3)4/h4-7H,3H2,1-2H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 1-ethyl-3-methylpyridin-1-ium acetate?
1-ethyl-3-methylpyridin-1-ium acetate has a molecular weight of 181.23 g/mol, XLogP of 0.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methylpyridin-1-ium acetate is sourced from PubChem (CID 171570517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).