1-[2-(4-chlorophenyl)ethyl]-4,6-diphenylpyridin-1-ium-2-carboxylate

C26H20ClNO2 — CID 3343347

IUPAC1-[2-(4-chlorophenyl)ethyl]-4,6-diphenylpyridin-1-ium-2-carboxylate
SMILESO=C([O-])c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1CCc1ccc(Cl)cc1
InChIInChI=1S/C26H20ClNO2/c27-23-13-11-19(12-14-23)15-16-28-24(21-9-5-2-6-10-21)17-22(18-25(28)26(29)30)20-7-3-1-4-8-20/h1-14,17-18H,15-16H2
InChIKeyGFIWRQWXHIIBRO-UHFFFAOYSA-N
MW413.90 g/mol
LogP4.57
Rot. Bonds6

About 1-[2-(4-chlorophenyl)ethyl]-4,6-diphenylpyridin-1-ium-2-carboxylate

1-[2-(4-chlorophenyl)ethyl]-4,6-diphenylpyridin-1-ium-2-carboxylate (PubChem CID 3343347) has the molecular formula C26H20ClNO2 and a molecular weight of 413.90 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-4,6-diphenylpyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-4,6-diphenylpyridin-1-ium-2-carboxylate
PubChem CID3343347
Molecular FormulaC26H20ClNO2
Molecular Weight413.90 g/mol
Exact Mass413.12
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-4,6-diphenylpyridin-1-ium-2-carboxylate
SMILESO=C([O-])c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1CCc1ccc(Cl)cc1
InChIInChI=1S/C26H20ClNO2/c27-23-13-11-19(12-14-23)15-16-28-24(21-9-5-2-6-10-21)17-22(18-25(28)26(29)30)20-7-3-1-4-8-20/h1-14,17-18H,15-16H2
InChIKeyGFIWRQWXHIIBRO-UHFFFAOYSA-N
XLogP4.57
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.90
LogP ≤ 54.57
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-[2-(4-chlorophenyl)ethyl]-4,6-diphenylpyridin-1-ium-2-carboxylate?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-4,6-diphenylpyridin-1-ium-2-carboxylate (CID 3343347) is 1-[2-(4-chlorophenyl)ethyl]-4,6-diphenylpyridin-1-ium-2-carboxylate.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-4,6-diphenylpyridin-1-ium-2-carboxylate?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-4,6-diphenylpyridin-1-ium-2-carboxylate is O=C([O-])c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1CCc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-4,6-diphenylpyridin-1-ium-2-carboxylate?
The InChIKey is GFIWRQWXHIIBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClNO2/c27-23-13-11-19(12-14-23)15-16-28-24(21-9-5-2-6-10-21)17-22(18-25(28)26(29)30)20-7-3-1-4-8-20/h1-14,17-18H,15-16H2.
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-4,6-diphenylpyridin-1-ium-2-carboxylate?
1-[2-(4-chlorophenyl)ethyl]-4,6-diphenylpyridin-1-ium-2-carboxylate has a molecular weight of 413.90 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-4,6-diphenylpyridin-1-ium-2-carboxylate is sourced from PubChem (CID 3343347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).