3-(1,4-dimethylpyridin-1-ium-3-yl)propanoate

C10H13NO2 — CID 10329907

IUPAC3-(1,4-dimethylpyridin-1-ium-3-yl)propanoate
SMILESCc1cc[n+](C)cc1CCC(=O)[O-]
InChIInChI=1S/C10H13NO2/c1-8-5-6-11(2)7-9(8)3-4-10(12)13/h5-7H,3-4H2,1-2H3
InChIKeyGOOKIFCKRCPTIL-UHFFFAOYSA-N
MW179.22 g/mol
LogP-0.50
Rot. Bonds3

About 3-(1,4-dimethylpyridin-1-ium-3-yl)propanoate

3-(1,4-dimethylpyridin-1-ium-3-yl)propanoate (PubChem CID 10329907) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-(1,4-dimethylpyridin-1-ium-3-yl)propanoate.

Molecular Properties

Compound Name3-(1,4-dimethylpyridin-1-ium-3-yl)propanoate
PubChem CID10329907
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name3-(1,4-dimethylpyridin-1-ium-3-yl)propanoate
SMILESCc1cc[n+](C)cc1CCC(=O)[O-]
InChIInChI=1S/C10H13NO2/c1-8-5-6-11(2)7-9(8)3-4-10(12)13/h5-7H,3-4H2,1-2H3
InChIKeyGOOKIFCKRCPTIL-UHFFFAOYSA-N
XLogP-0.50
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 5-0.50
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 3-(1,4-dimethylpyridin-1-ium-3-yl)propanoate?
The IUPAC name of 3-(1,4-dimethylpyridin-1-ium-3-yl)propanoate (CID 10329907) is 3-(1,4-dimethylpyridin-1-ium-3-yl)propanoate.
What is the SMILES notation for 3-(1,4-dimethylpyridin-1-ium-3-yl)propanoate?
The canonical SMILES for 3-(1,4-dimethylpyridin-1-ium-3-yl)propanoate is Cc1cc[n+](C)cc1CCC(=O)[O-].
What is the InChIKey of 3-(1,4-dimethylpyridin-1-ium-3-yl)propanoate?
The InChIKey is GOOKIFCKRCPTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-8-5-6-11(2)7-9(8)3-4-10(12)13/h5-7H,3-4H2,1-2H3.
What are the key properties of 3-(1,4-dimethylpyridin-1-ium-3-yl)propanoate?
3-(1,4-dimethylpyridin-1-ium-3-yl)propanoate has a molecular weight of 179.22 g/mol, XLogP of -0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dimethylpyridin-1-ium-3-yl)propanoate is sourced from PubChem (CID 10329907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).