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

C26H30NO3S+ — CID 2172816

IUPAC2-[5-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpyridin-1-ium-1-yl]-1-phenylethanone
SMILESCc1ccc(CCS(=O)(=O)c2ccc(C(C)(C)C)cc2)c[n+]1CC(=O)c1ccccc1
InChIInChI=1S/C26H30NO3S/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/q+1
InChIKeyHKVBDXHFZPAQHN-UHFFFAOYSA-N
MW436.60 g/mol
LogP4.48
Rot. Bonds7

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

2-[5-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpyridin-1-ium-1-yl]-1-phenylethanone (PubChem CID 2172816) has the molecular formula C26H30NO3S+ and a molecular weight of 436.60 g/mol. Its IUPAC name is 2-[5-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpyridin-1-ium-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[5-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpyridin-1-ium-1-yl]-1-phenylethanone
PubChem CID2172816
Molecular FormulaC26H30NO3S+
Molecular Weight436.60 g/mol
Exact Mass436.19
IUPAC Name2-[5-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpyridin-1-ium-1-yl]-1-phenylethanone
SMILESCc1ccc(CCS(=O)(=O)c2ccc(C(C)(C)C)cc2)c[n+]1CC(=O)c1ccccc1
InChIInChI=1S/C26H30NO3S/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/q+1
InChIKeyHKVBDXHFZPAQHN-UHFFFAOYSA-N
XLogP4.48
TPSA55.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.48
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?
The IUPAC name of 2-[5-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpyridin-1-ium-1-yl]-1-phenylethanone (CID 2172816) is 2-[5-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpyridin-1-ium-1-yl]-1-phenylethanone.
What is the SMILES notation for 2-[5-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpyridin-1-ium-1-yl]-1-phenylethanone?
The canonical SMILES for 2-[5-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpyridin-1-ium-1-yl]-1-phenylethanone is Cc1ccc(CCS(=O)(=O)c2ccc(C(C)(C)C)cc2)c[n+]1CC(=O)c1ccccc1.
What is the InChIKey of 2-[5-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpyridin-1-ium-1-yl]-1-phenylethanone?
The InChIKey is HKVBDXHFZPAQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30NO3S/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/q+1.
What are the key properties of 2-[5-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpyridin-1-ium-1-yl]-1-phenylethanone?
2-[5-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpyridin-1-ium-1-yl]-1-phenylethanone has a molecular weight of 436.60 g/mol, XLogP of 4.48, 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 is sourced from PubChem (CID 2172816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).