1-methyl-2H-pyridine-4-carboxylic acid;2-(trimethylazaniumyl)acetate

C12H20N2O4 — CID 18521153

IUPAC1-methyl-2H-pyridine-4-carboxylic acid;2-(trimethylazaniumyl)acetate
SMILESCN1C=CC(C(=O)O)=CC1.C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C7H9NO2.C5H11NO2/c1-8-4-2-6(3-5-8)7(9)10;1-6(2,3)4-5(7)8/h2-4H,5H2,1H3,(H,9,10);4H2,1-3H3
InChIKeyQNDWJWIMSDYZAN-UHFFFAOYSA-N
MW256.30 g/mol
LogP-1.10
Rot. Bonds3

About 1-methyl-2H-pyridine-4-carboxylic acid;2-(trimethylazaniumyl)acetate

1-methyl-2H-pyridine-4-carboxylic acid;2-(trimethylazaniumyl)acetate (PubChem CID 18521153) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 1-methyl-2H-pyridine-4-carboxylic acid;2-(trimethylazaniumyl)acetate.

Molecular Properties

Compound Name1-methyl-2H-pyridine-4-carboxylic acid;2-(trimethylazaniumyl)acetate
PubChem CID18521153
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name1-methyl-2H-pyridine-4-carboxylic acid;2-(trimethylazaniumyl)acetate
SMILESCN1C=CC(C(=O)O)=CC1.C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C7H9NO2.C5H11NO2/c1-8-4-2-6(3-5-8)7(9)10;1-6(2,3)4-5(7)8/h2-4H,5H2,1H3,(H,9,10);4H2,1-3H3
InChIKeyQNDWJWIMSDYZAN-UHFFFAOYSA-N
XLogP-1.10
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 5-1.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2H-pyridine-4-carboxylic acid;2-(trimethylazaniumyl)acetate?
The IUPAC name of 1-methyl-2H-pyridine-4-carboxylic acid;2-(trimethylazaniumyl)acetate (CID 18521153) is 1-methyl-2H-pyridine-4-carboxylic acid;2-(trimethylazaniumyl)acetate.
What is the SMILES notation for 1-methyl-2H-pyridine-4-carboxylic acid;2-(trimethylazaniumyl)acetate?
The canonical SMILES for 1-methyl-2H-pyridine-4-carboxylic acid;2-(trimethylazaniumyl)acetate is CN1C=CC(C(=O)O)=CC1.C[N+](C)(C)CC(=O)[O-].
What is the InChIKey of 1-methyl-2H-pyridine-4-carboxylic acid;2-(trimethylazaniumyl)acetate?
The InChIKey is QNDWJWIMSDYZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2.C5H11NO2/c1-8-4-2-6(3-5-8)7(9)10;1-6(2,3)4-5(7)8/h2-4H,5H2,1H3,(H,9,10);4H2,1-3H3.
What are the key properties of 1-methyl-2H-pyridine-4-carboxylic acid;2-(trimethylazaniumyl)acetate?
1-methyl-2H-pyridine-4-carboxylic acid;2-(trimethylazaniumyl)acetate has a molecular weight of 256.30 g/mol, XLogP of -1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2H-pyridine-4-carboxylic acid;2-(trimethylazaniumyl)acetate is sourced from PubChem (CID 18521153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).