1-benzyl-4,6-diphenylpyridin-1-ium-2-carboxylate

C25H19NO2 — CID 3514662

IUPAC1-benzyl-4,6-diphenylpyridin-1-ium-2-carboxylate
SMILESO=C([O-])c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1Cc1ccccc1
InChIInChI=1S/C25H19NO2/c27-25(28)24-17-22(20-12-6-2-7-13-20)16-23(21-14-8-3-9-15-21)26(24)18-19-10-4-1-5-11-19/h1-17H,18H2
InChIKeySNPJLBVDOSAXPI-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.72
Rot. Bonds5

About 1-benzyl-4,6-diphenylpyridin-1-ium-2-carboxylate

1-benzyl-4,6-diphenylpyridin-1-ium-2-carboxylate (PubChem CID 3514662) has the molecular formula C25H19NO2 and a molecular weight of 365.43 g/mol. Its IUPAC name is 1-benzyl-4,6-diphenylpyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Name1-benzyl-4,6-diphenylpyridin-1-ium-2-carboxylate
PubChem CID3514662
Molecular FormulaC25H19NO2
Molecular Weight365.43 g/mol
Exact Mass365.14
IUPAC Name1-benzyl-4,6-diphenylpyridin-1-ium-2-carboxylate
SMILESO=C([O-])c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1Cc1ccccc1
InChIInChI=1S/C25H19NO2/c27-25(28)24-17-22(20-12-6-2-7-13-20)16-23(21-14-8-3-9-15-21)26(24)18-19-10-4-1-5-11-19/h1-17H,18H2
InChIKeySNPJLBVDOSAXPI-UHFFFAOYSA-N
XLogP3.72
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.72
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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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4,6-diphenylpyridin-1-ium-2-carboxylate?
The IUPAC name of 1-benzyl-4,6-diphenylpyridin-1-ium-2-carboxylate (CID 3514662) is 1-benzyl-4,6-diphenylpyridin-1-ium-2-carboxylate.
What is the SMILES notation for 1-benzyl-4,6-diphenylpyridin-1-ium-2-carboxylate?
The canonical SMILES for 1-benzyl-4,6-diphenylpyridin-1-ium-2-carboxylate is O=C([O-])c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4,6-diphenylpyridin-1-ium-2-carboxylate?
The InChIKey is SNPJLBVDOSAXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO2/c27-25(28)24-17-22(20-12-6-2-7-13-20)16-23(21-14-8-3-9-15-21)26(24)18-19-10-4-1-5-11-19/h1-17H,18H2.
What are the key properties of 1-benzyl-4,6-diphenylpyridin-1-ium-2-carboxylate?
1-benzyl-4,6-diphenylpyridin-1-ium-2-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4,6-diphenylpyridin-1-ium-2-carboxylate is sourced from PubChem (CID 3514662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).