2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetic acid;hydrochloride

C10H15ClNO2+ — CID 126959342

IUPAC2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetic acid;hydrochloride
SMILESCc1cc(C)[n+](CC(=O)O)c(C)c1.Cl
InChIInChI=1S/C10H13NO2.ClH/c1-7-4-8(2)11(6-10(12)13)9(3)5-7;/h4-5H,6H2,1-3H3;1H/p+1
InChIKeyNKFWYJVBOVZOOZ-UHFFFAOYSA-O
MW216.69 g/mol
LogP1.41
Rot. Bonds2

About 2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetic acid;hydrochloride

2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetic acid;hydrochloride (PubChem CID 126959342) has the molecular formula C10H15ClNO2+ and a molecular weight of 216.69 g/mol. Its IUPAC name is 2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetic acid;hydrochloride.

Molecular Properties

Compound Name2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetic acid;hydrochloride
PubChem CID126959342
Molecular FormulaC10H15ClNO2+
Molecular Weight216.69 g/mol
Exact Mass216.08
IUPAC Name2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetic acid;hydrochloride
SMILESCc1cc(C)[n+](CC(=O)O)c(C)c1.Cl
InChIInChI=1S/C10H13NO2.ClH/c1-7-4-8(2)11(6-10(12)13)9(3)5-7;/h4-5H,6H2,1-3H3;1H/p+1
InChIKeyNKFWYJVBOVZOOZ-UHFFFAOYSA-O
XLogP1.41
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.69
LogP ≤ 51.41
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-(2,4,6-trimethylpyridin-1-ium-1-yl)acetic acid;hydrochloride?
The IUPAC name of 2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetic acid;hydrochloride (CID 126959342) is 2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetic acid;hydrochloride.
What is the SMILES notation for 2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetic acid;hydrochloride?
The canonical SMILES for 2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetic acid;hydrochloride is Cc1cc(C)[n+](CC(=O)O)c(C)c1.Cl.
What is the InChIKey of 2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetic acid;hydrochloride?
The InChIKey is NKFWYJVBOVZOOZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H13NO2.ClH/c1-7-4-8(2)11(6-10(12)13)9(3)5-7;/h4-5H,6H2,1-3H3;1H/p+1.
What are the key properties of 2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetic acid;hydrochloride?
2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetic acid;hydrochloride has a molecular weight of 216.69 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetic acid;hydrochloride is sourced from PubChem (CID 126959342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).