benzyl 1-ethyl-4-phenylpyridin-1-ium-3-carboxylate

C21H20NO2+ — CID 10805512

IUPACbenzyl 1-ethyl-4-phenylpyridin-1-ium-3-carboxylate
SMILESCC[n+]1ccc(-c2ccccc2)c(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C21H20NO2/c1-2-22-14-13-19(18-11-7-4-8-12-18)20(15-22)21(23)24-16-17-9-5-3-6-10-17/h3-15H,2,16H2,1H3/q+1
InChIKeyYIFKOHNOGATEQR-UHFFFAOYSA-N
MW318.40 g/mol
LogP4.02
Rot. Bonds5

About benzyl 1-ethyl-4-phenylpyridin-1-ium-3-carboxylate

benzyl 1-ethyl-4-phenylpyridin-1-ium-3-carboxylate (PubChem CID 10805512) has the molecular formula C21H20NO2+ and a molecular weight of 318.40 g/mol. Its IUPAC name is benzyl 1-ethyl-4-phenylpyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Namebenzyl 1-ethyl-4-phenylpyridin-1-ium-3-carboxylate
PubChem CID10805512
Molecular FormulaC21H20NO2+
Molecular Weight318.40 g/mol
Exact Mass318.15
IUPAC Namebenzyl 1-ethyl-4-phenylpyridin-1-ium-3-carboxylate
SMILESCC[n+]1ccc(-c2ccccc2)c(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C21H20NO2/c1-2-22-14-13-19(18-11-7-4-8-12-18)20(15-22)21(23)24-16-17-9-5-3-6-10-17/h3-15H,2,16H2,1H3/q+1
InChIKeyYIFKOHNOGATEQR-UHFFFAOYSA-N
XLogP4.02
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 54.02
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

methyl 1-ethyl-4-phenylpyridin-1-ium-3-carboxylate
CID 10714116
benzyl 2-hydroxy-5-methyl-3-phenylbenzoate
CID 59014793
benzyl 2-[(E)-hydrazinylidenemethyl]benzoate
CID 145402503
benzyl 3-phenylthiophene-2-carboxylate
CID 175107738
benzyl benzoate
CID 2345
benzyl 2-(dimethylamino)benzoate
CID 58143131
benzyl 2-(3-hydroxypropanoyl)benzoate
CID 164827518
(4-phenylphenyl)methyl 2-chlorobenzoate
CID 7866502
(4-phenylphenyl)methyl 2-methoxybenzoate
CID 18290046
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate
CID 158248941
benzyl 6-methyl-2-oxopyran-3-carboxylate
CID 53355201
benzyl 1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium-4-carboxylate
CID 170335598

Frequently Asked Questions

What is the IUPAC name of benzyl 1-ethyl-4-phenylpyridin-1-ium-3-carboxylate?
The IUPAC name of benzyl 1-ethyl-4-phenylpyridin-1-ium-3-carboxylate (CID 10805512) is benzyl 1-ethyl-4-phenylpyridin-1-ium-3-carboxylate.
What is the SMILES notation for benzyl 1-ethyl-4-phenylpyridin-1-ium-3-carboxylate?
The canonical SMILES for benzyl 1-ethyl-4-phenylpyridin-1-ium-3-carboxylate is CC[n+]1ccc(-c2ccccc2)c(C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 1-ethyl-4-phenylpyridin-1-ium-3-carboxylate?
The InChIKey is YIFKOHNOGATEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20NO2/c1-2-22-14-13-19(18-11-7-4-8-12-18)20(15-22)21(23)24-16-17-9-5-3-6-10-17/h3-15H,2,16H2,1H3/q+1.
What are the key properties of benzyl 1-ethyl-4-phenylpyridin-1-ium-3-carboxylate?
benzyl 1-ethyl-4-phenylpyridin-1-ium-3-carboxylate has a molecular weight of 318.40 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-ethyl-4-phenylpyridin-1-ium-3-carboxylate is sourced from PubChem (CID 10805512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).