2-[5-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpyridin-1-ium-1-yl]-1-phenylethanone bromide

C26H30BrNO3S — CID 2827167

IUPAC2-[5-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpyridin-1-ium-1-yl]-1-phenylethanone bromide
SMILESCc1ccc(CCS(=O)(=O)c2ccc(C(C)(C)C)cc2)c[n+]1CC(=O)c1ccccc1.[Br-]
InChIInChI=1S/C26H30NO3S.BrH/c1-20-10-11-21(18-27(20)19-25(28)22-8-6-5-7-9-22)16-17-31(29,30)24-14-12-23(13-15-24)26(2,3)4;/h5-15,18H,16-17,19H2,1-4H3;1H/q+1;/p-1
InChIKeyJYHAKCTYRCYLCJ-UHFFFAOYSA-M
MW516.50 g/mol
LogP1.48
Rot. Bonds7

About 2-[5-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpyridin-1-ium-1-yl]-1-phenylethanone bromide

2-[5-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpyridin-1-ium-1-yl]-1-phenylethanone bromide (PubChem CID 2827167) has the molecular formula C26H30BrNO3S and a molecular weight of 516.50 g/mol. Its IUPAC name is 2-[5-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpyridin-1-ium-1-yl]-1-phenylethanone bromide.

Molecular Properties

Compound Name2-[5-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpyridin-1-ium-1-yl]-1-phenylethanone bromide
PubChem CID2827167
Molecular FormulaC26H30BrNO3S
Molecular Weight516.50 g/mol
Exact Mass515.11
IUPAC Name2-[5-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpyridin-1-ium-1-yl]-1-phenylethanone bromide
SMILESCc1ccc(CCS(=O)(=O)c2ccc(C(C)(C)C)cc2)c[n+]1CC(=O)c1ccccc1.[Br-]
InChIInChI=1S/C26H30NO3S.BrH/c1-20-10-11-21(18-27(20)19-25(28)22-8-6-5-7-9-22)16-17-31(29,30)24-14-12-23(13-15-24)26(2,3)4;/h5-15,18H,16-17,19H2,1-4H3;1H/q+1;/p-1
InChIKeyJYHAKCTYRCYLCJ-UHFFFAOYSA-M
XLogP1.48
TPSA55.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.50
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[5-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpyridin-1-ium-1-yl]-1-phenylethanone bromide?
The IUPAC name of 2-[5-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpyridin-1-ium-1-yl]-1-phenylethanone bromide (CID 2827167) is 2-[5-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpyridin-1-ium-1-yl]-1-phenylethanone bromide.
What is the SMILES notation for 2-[5-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpyridin-1-ium-1-yl]-1-phenylethanone bromide?
The canonical SMILES for 2-[5-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpyridin-1-ium-1-yl]-1-phenylethanone bromide is Cc1ccc(CCS(=O)(=O)c2ccc(C(C)(C)C)cc2)c[n+]1CC(=O)c1ccccc1.[Br-].
What is the InChIKey of 2-[5-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpyridin-1-ium-1-yl]-1-phenylethanone bromide?
The InChIKey is JYHAKCTYRCYLCJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H30NO3S.BrH/c1-20-10-11-21(18-27(20)19-25(28)22-8-6-5-7-9-22)16-17-31(29,30)24-14-12-23(13-15-24)26(2,3)4;/h5-15,18H,16-17,19H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2-[5-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpyridin-1-ium-1-yl]-1-phenylethanone bromide?
2-[5-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpyridin-1-ium-1-yl]-1-phenylethanone bromide has a molecular weight of 516.50 g/mol, XLogP of 1.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpyridin-1-ium-1-yl]-1-phenylethanone bromide is sourced from PubChem (CID 2827167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).