1-butylpyridin-1-ium acetate

C11H17NO2 — CID 19741859

IUPAC1-butylpyridin-1-ium acetate
SMILESCC(=O)[O-].CCCC[n+]1ccccc1
InChIInChI=1S/C9H14N.C2H4O2/c1-2-3-7-10-8-5-4-6-9-10;1-2(3)4/h4-6,8-9H,2-3,7H2,1H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyLRRVBLSOIBDURC-UHFFFAOYSA-M
MW195.26 g/mol
LogP0.53
Rot. Bonds3

About 1-butylpyridin-1-ium acetate

1-butylpyridin-1-ium acetate (PubChem CID 19741859) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 1-butylpyridin-1-ium acetate.

Molecular Properties

Compound Name1-butylpyridin-1-ium acetate
PubChem CID19741859
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name1-butylpyridin-1-ium acetate
SMILESCC(=O)[O-].CCCC[n+]1ccccc1
InChIInChI=1S/C9H14N.C2H4O2/c1-2-3-7-10-8-5-4-6-9-10;1-2(3)4/h4-6,8-9H,2-3,7H2,1H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyLRRVBLSOIBDURC-UHFFFAOYSA-M
XLogP0.53
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 50.53
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-butylpyridin-1-ium acetate?
The IUPAC name of 1-butylpyridin-1-ium acetate (CID 19741859) is 1-butylpyridin-1-ium acetate.
What is the SMILES notation for 1-butylpyridin-1-ium acetate?
The canonical SMILES for 1-butylpyridin-1-ium acetate is CC(=O)[O-].CCCC[n+]1ccccc1.
What is the InChIKey of 1-butylpyridin-1-ium acetate?
The InChIKey is LRRVBLSOIBDURC-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H14N.C2H4O2/c1-2-3-7-10-8-5-4-6-9-10;1-2(3)4/h4-6,8-9H,2-3,7H2,1H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 1-butylpyridin-1-ium acetate?
1-butylpyridin-1-ium acetate has a molecular weight of 195.26 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylpyridin-1-ium acetate is sourced from PubChem (CID 19741859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).