cyclohexyl 1-phenacylpyridin-1-ium-2-carboxylate

C20H22NO3+ — CID 139731654

IUPACcyclohexyl 1-phenacylpyridin-1-ium-2-carboxylate
SMILESO=C(C[n+]1ccccc1C(=O)OC1CCCCC1)c1ccccc1
InChIInChI=1S/C20H22NO3/c22-19(16-9-3-1-4-10-16)15-21-14-8-7-13-18(21)20(23)24-17-11-5-2-6-12-17/h1,3-4,7-10,13-14,17H,2,5-6,11-12,15H2/q+1
InChIKeyCQGGFGFJYBWQHK-UHFFFAOYSA-N
MW324.40 g/mol
LogP3.35
Rot. Bonds5

About cyclohexyl 1-phenacylpyridin-1-ium-2-carboxylate

cyclohexyl 1-phenacylpyridin-1-ium-2-carboxylate (PubChem CID 139731654) has the molecular formula C20H22NO3+ and a molecular weight of 324.40 g/mol. Its IUPAC name is cyclohexyl 1-phenacylpyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Namecyclohexyl 1-phenacylpyridin-1-ium-2-carboxylate
PubChem CID139731654
Molecular FormulaC20H22NO3+
Molecular Weight324.40 g/mol
Exact Mass324.16
IUPAC Namecyclohexyl 1-phenacylpyridin-1-ium-2-carboxylate
SMILESO=C(C[n+]1ccccc1C(=O)OC1CCCCC1)c1ccccc1
InChIInChI=1S/C20H22NO3/c22-19(16-9-3-1-4-10-16)15-21-14-8-7-13-18(21)20(23)24-17-11-5-2-6-12-17/h1,3-4,7-10,13-14,17H,2,5-6,11-12,15H2/q+1
InChIKeyCQGGFGFJYBWQHK-UHFFFAOYSA-N
XLogP3.35
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze cyclohexyl 1-phenacylpyridin-1-ium-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 1-phenacylpyridin-1-ium-2-carboxylate?
The IUPAC name of cyclohexyl 1-phenacylpyridin-1-ium-2-carboxylate (CID 139731654) is cyclohexyl 1-phenacylpyridin-1-ium-2-carboxylate.
What is the SMILES notation for cyclohexyl 1-phenacylpyridin-1-ium-2-carboxylate?
The canonical SMILES for cyclohexyl 1-phenacylpyridin-1-ium-2-carboxylate is O=C(C[n+]1ccccc1C(=O)OC1CCCCC1)c1ccccc1.
What is the InChIKey of cyclohexyl 1-phenacylpyridin-1-ium-2-carboxylate?
The InChIKey is CQGGFGFJYBWQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22NO3/c22-19(16-9-3-1-4-10-16)15-21-14-8-7-13-18(21)20(23)24-17-11-5-2-6-12-17/h1,3-4,7-10,13-14,17H,2,5-6,11-12,15H2/q+1.
What are the key properties of cyclohexyl 1-phenacylpyridin-1-ium-2-carboxylate?
cyclohexyl 1-phenacylpyridin-1-ium-2-carboxylate has a molecular weight of 324.40 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 1-phenacylpyridin-1-ium-2-carboxylate is sourced from PubChem (CID 139731654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).