N-(2,5-dimethylphenyl)-2-pyridin-1-ium-1-ylacetamide chloride

C15H17ClN2O — CID 23724319

IUPACN-(2,5-dimethylphenyl)-2-pyridin-1-ium-1-ylacetamide chloride
SMILESCc1ccc(C)c(NC(=O)C[n+]2ccccc2)c1.[Cl-]
InChIInChI=1S/C15H16N2O.ClH/c1-12-6-7-13(2)14(10-12)16-15(18)11-17-8-4-3-5-9-17;/h3-10H,11H2,1-2H3;1H
InChIKeyJPIYEFUWJOTHAY-UHFFFAOYSA-N
MW276.77 g/mol
LogP-0.77
Rot. Bonds3

About N-(2,5-dimethylphenyl)-2-pyridin-1-ium-1-ylacetamide chloride

N-(2,5-dimethylphenyl)-2-pyridin-1-ium-1-ylacetamide chloride (PubChem CID 23724319) has the molecular formula C15H17ClN2O and a molecular weight of 276.77 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-pyridin-1-ium-1-ylacetamide chloride.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-pyridin-1-ium-1-ylacetamide chloride
PubChem CID23724319
Molecular FormulaC15H17ClN2O
Molecular Weight276.77 g/mol
Exact Mass276.10
IUPAC NameN-(2,5-dimethylphenyl)-2-pyridin-1-ium-1-ylacetamide chloride
SMILESCc1ccc(C)c(NC(=O)C[n+]2ccccc2)c1.[Cl-]
InChIInChI=1S/C15H16N2O.ClH/c1-12-6-7-13(2)14(10-12)16-15(18)11-17-8-4-3-5-9-17;/h3-10H,11H2,1-2H3;1H
InChIKeyJPIYEFUWJOTHAY-UHFFFAOYSA-N
XLogP-0.77
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 5-0.77
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 N-(2,5-dimethylphenyl)-2-pyridin-1-ium-1-ylacetamide chloride?
The IUPAC name of N-(2,5-dimethylphenyl)-2-pyridin-1-ium-1-ylacetamide chloride (CID 23724319) is N-(2,5-dimethylphenyl)-2-pyridin-1-ium-1-ylacetamide chloride.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-pyridin-1-ium-1-ylacetamide chloride?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-pyridin-1-ium-1-ylacetamide chloride is Cc1ccc(C)c(NC(=O)C[n+]2ccccc2)c1.[Cl-].
What is the InChIKey of N-(2,5-dimethylphenyl)-2-pyridin-1-ium-1-ylacetamide chloride?
The InChIKey is JPIYEFUWJOTHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O.ClH/c1-12-6-7-13(2)14(10-12)16-15(18)11-17-8-4-3-5-9-17;/h3-10H,11H2,1-2H3;1H.
What are the key properties of N-(2,5-dimethylphenyl)-2-pyridin-1-ium-1-ylacetamide chloride?
N-(2,5-dimethylphenyl)-2-pyridin-1-ium-1-ylacetamide chloride has a molecular weight of 276.77 g/mol, XLogP of -0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-pyridin-1-ium-1-ylacetamide chloride is sourced from PubChem (CID 23724319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).