2-(3,5-dimethylpyridin-1-ium-1-yl)acetamide

C9H13N2O+ — CID 3689350

IUPAC2-(3,5-dimethylpyridin-1-ium-1-yl)acetamide
SMILESCc1cc(C)c[n+](CC(N)=O)c1
InChIInChI=1S/C9H12N2O/c1-7-3-8(2)5-11(4-7)6-9(10)12/h3-5H,6H2,1-2H3,(H-,10,12)/p+1
InChIKeySEAFWSJILPJLSW-UHFFFAOYSA-O
MW165.22 g/mol
LogP0.08
Rot. Bonds2

About 2-(3,5-dimethylpyridin-1-ium-1-yl)acetamide

2-(3,5-dimethylpyridin-1-ium-1-yl)acetamide (PubChem CID 3689350) has the molecular formula C9H13N2O+ and a molecular weight of 165.22 g/mol. Its IUPAC name is 2-(3,5-dimethylpyridin-1-ium-1-yl)acetamide.

Molecular Properties

Compound Name2-(3,5-dimethylpyridin-1-ium-1-yl)acetamide
PubChem CID3689350
Molecular FormulaC9H13N2O+
Molecular Weight165.22 g/mol
Exact Mass165.10
IUPAC Name2-(3,5-dimethylpyridin-1-ium-1-yl)acetamide
SMILESCc1cc(C)c[n+](CC(N)=O)c1
InChIInChI=1S/C9H12N2O/c1-7-3-8(2)5-11(4-7)6-9(10)12/h3-5H,6H2,1-2H3,(H-,10,12)/p+1
InChIKeySEAFWSJILPJLSW-UHFFFAOYSA-O
XLogP0.08
TPSA46.97 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.22
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(3,5-dimethylpyridin-1-ium-1-yl)acetamide?
The IUPAC name of 2-(3,5-dimethylpyridin-1-ium-1-yl)acetamide (CID 3689350) is 2-(3,5-dimethylpyridin-1-ium-1-yl)acetamide.
What is the SMILES notation for 2-(3,5-dimethylpyridin-1-ium-1-yl)acetamide?
The canonical SMILES for 2-(3,5-dimethylpyridin-1-ium-1-yl)acetamide is Cc1cc(C)c[n+](CC(N)=O)c1.
What is the InChIKey of 2-(3,5-dimethylpyridin-1-ium-1-yl)acetamide?
The InChIKey is SEAFWSJILPJLSW-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H12N2O/c1-7-3-8(2)5-11(4-7)6-9(10)12/h3-5H,6H2,1-2H3,(H-,10,12)/p+1.
What are the key properties of 2-(3,5-dimethylpyridin-1-ium-1-yl)acetamide?
2-(3,5-dimethylpyridin-1-ium-1-yl)acetamide has a molecular weight of 165.22 g/mol, XLogP of 0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyridin-1-ium-1-yl)acetamide is sourced from PubChem (CID 3689350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).