methyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)benzoate

C16H18NO2+ — CID 849582

IUPACmethyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)benzoate
SMILESCOC(=O)c1ccccc1-[n+]1c(C)cc(C)cc1C
InChIInChI=1S/C16H18NO2/c1-11-9-12(2)17(13(3)10-11)15-8-6-5-7-14(15)16(18)19-4/h5-10H,1-4H3/q+1
InChIKeyQKCYKGARVKRZQX-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.68
Rot. Bonds2

About methyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)benzoate

methyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)benzoate (PubChem CID 849582) has the molecular formula C16H18NO2+ and a molecular weight of 256.32 g/mol. Its IUPAC name is methyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)benzoate
PubChem CID849582
Molecular FormulaC16H18NO2+
Molecular Weight256.32 g/mol
Exact Mass256.13
IUPAC Namemethyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)benzoate
SMILESCOC(=O)c1ccccc1-[n+]1c(C)cc(C)cc1C
InChIInChI=1S/C16H18NO2/c1-11-9-12(2)17(13(3)10-11)15-8-6-5-7-14(15)16(18)19-4/h5-10H,1-4H3/q+1
InChIKeyQKCYKGARVKRZQX-UHFFFAOYSA-N
XLogP2.68
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.68
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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Related Compounds

di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-(2,4-dimethyl-6-oxo-5-phenyl-1H-pyrimidin-3-ium-3-yl)benzoate
CID 10574863
methyl 2-[(2,4,6-trimethylphenyl)carbamoyl]benzoate
CID 108785438
ethane;methane;methyl 2-methylbenzoate
CID 168902289
methyl 2-[(3-fluoro-5-methylbenzoyl)amino]benzoate
CID 115659778
methyl 2-[methyl-(4-methylbenzoyl)amino]benzoate
CID 20787954
dimethyl 3,5-dimethylbenzene-1,2-dicarboxylate
CID 11499546
dimethyl 4,5-bis(N-phenylanilino)benzene-1,2-dicarboxylate
CID 102133313
lithium;hydride;methyl 2-hydroxybenzoate
CID 173284844
sodium;hydride;methyl 2-hydroxybenzoate
CID 173007756
methyl 2-phosphanylbenzoate
CID 156736008

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)benzoate?
The IUPAC name of methyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)benzoate (CID 849582) is methyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)benzoate.
What is the SMILES notation for methyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)benzoate?
The canonical SMILES for methyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)benzoate is COC(=O)c1ccccc1-[n+]1c(C)cc(C)cc1C.
What is the InChIKey of methyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)benzoate?
The InChIKey is QKCYKGARVKRZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18NO2/c1-11-9-12(2)17(13(3)10-11)15-8-6-5-7-14(15)16(18)19-4/h5-10H,1-4H3/q+1.
What are the key properties of methyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)benzoate?
methyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)benzoate has a molecular weight of 256.32 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)benzoate is sourced from PubChem (CID 849582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).