1-phenyl-2-[2-[2-(4-propan-2-ylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]ethanone

C24H26NOS+ — CID 2298833

IUPAC1-phenyl-2-[2-[2-(4-propan-2-ylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]ethanone
SMILESCC(C)c1ccc(SCCc2cccc[n+]2CC(=O)c2ccccc2)cc1
InChIInChI=1S/C24H26NOS/c1-19(2)20-11-13-23(14-12-20)27-17-15-22-10-6-7-16-25(22)18-24(26)21-8-4-3-5-9-21/h3-14,16,19H,15,17-18H2,1-2H3/q+1
InChIKeyQDBCLLDOTJGGDN-UHFFFAOYSA-N
MW376.55 g/mol
LogP5.32
Rot. Bonds8

About 1-phenyl-2-[2-[2-(4-propan-2-ylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]ethanone

1-phenyl-2-[2-[2-(4-propan-2-ylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]ethanone (PubChem CID 2298833) has the molecular formula C24H26NOS+ and a molecular weight of 376.55 g/mol. Its IUPAC name is 1-phenyl-2-[2-[2-(4-propan-2-ylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-phenyl-2-[2-[2-(4-propan-2-ylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]ethanone
PubChem CID2298833
Molecular FormulaC24H26NOS+
Molecular Weight376.55 g/mol
Exact Mass376.17
IUPAC Name1-phenyl-2-[2-[2-(4-propan-2-ylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]ethanone
SMILESCC(C)c1ccc(SCCc2cccc[n+]2CC(=O)c2ccccc2)cc1
InChIInChI=1S/C24H26NOS/c1-19(2)20-11-13-23(14-12-20)27-17-15-22-10-6-7-16-25(22)18-24(26)21-8-4-3-5-9-21/h3-14,16,19H,15,17-18H2,1-2H3/q+1
InChIKeyQDBCLLDOTJGGDN-UHFFFAOYSA-N
XLogP5.32
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.55
LogP ≤ 55.32
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

1-phenyl-2-(2-propylpyridin-1-ium-1-yl)ethanone
CID 3259639
2-(2-benzylpyridin-1-ium-1-yl)-1-phenylethanone bromide
CID 12747341
2-[2-(bromomethyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731698
2-[2-methyl-5-(2-phenylsulfanylethyl)pyridin-1-ium-1-yl]-1-phenylethanone bromide
CID 2894365
1-phenyl-2-(2-prop-1-ynylpyridin-1-ium-1-yl)ethanone
CID 13412718
potassium 1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione
CID 56948149
2-(2-methylpyridin-1-ium-1-yl)-1-phenylethanone iodide
CID 14438048
2-(2-methoxypyridin-1-ium-1-yl)-1-phenylethanone
CID 5137291
2-(2-benzoylpyridin-1-ium-1-yl)-1-phenylethanone
CID 11417680
tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
2-[2-(4-hydroxyphenyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731334
1-phenyl-2-[2-(4-propan-2-ylphenyl)pyrazin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139736371

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[2-[2-(4-propan-2-ylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]ethanone?
The IUPAC name of 1-phenyl-2-[2-[2-(4-propan-2-ylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]ethanone (CID 2298833) is 1-phenyl-2-[2-[2-(4-propan-2-ylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-phenyl-2-[2-[2-(4-propan-2-ylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]ethanone?
The canonical SMILES for 1-phenyl-2-[2-[2-(4-propan-2-ylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]ethanone is CC(C)c1ccc(SCCc2cccc[n+]2CC(=O)c2ccccc2)cc1.
What is the InChIKey of 1-phenyl-2-[2-[2-(4-propan-2-ylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]ethanone?
The InChIKey is QDBCLLDOTJGGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26NOS/c1-19(2)20-11-13-23(14-12-20)27-17-15-22-10-6-7-16-25(22)18-24(26)21-8-4-3-5-9-21/h3-14,16,19H,15,17-18H2,1-2H3/q+1.
What are the key properties of 1-phenyl-2-[2-[2-(4-propan-2-ylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]ethanone?
1-phenyl-2-[2-[2-(4-propan-2-ylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]ethanone has a molecular weight of 376.55 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[2-[2-(4-propan-2-ylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]ethanone is sourced from PubChem (CID 2298833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).