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

C26H30BrNOS — CID 2893991

IUPAC2-[5-[2-(4-tert-butylphenyl)sulfanylethyl]-2-methylpyridin-1-ium-1-yl]-1-phenylethanone bromide
SMILESCc1ccc(CCSc2ccc(C(C)(C)C)cc2)c[n+]1CC(=O)c1ccccc1.[Br-]
InChIInChI=1S/C26H30NOS.BrH/c1-20-10-11-21(18-27(20)19-25(28)22-8-6-5-7-9-22)16-17-29-24-14-12-23(13-15-24)26(2,3)4;/h5-15,18H,16-17,19H2,1-4H3;1H/q+1;/p-1
InChIKeyVPLAWTUHLLFFFO-UHFFFAOYSA-M
MW484.50 g/mol
LogP2.80
Rot. Bonds7

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

2-[5-[2-(4-tert-butylphenyl)sulfanylethyl]-2-methylpyridin-1-ium-1-yl]-1-phenylethanone bromide (PubChem CID 2893991) has the molecular formula C26H30BrNOS and a molecular weight of 484.50 g/mol. Its IUPAC name is 2-[5-[2-(4-tert-butylphenyl)sulfanylethyl]-2-methylpyridin-1-ium-1-yl]-1-phenylethanone bromide.

Molecular Properties

Compound Name2-[5-[2-(4-tert-butylphenyl)sulfanylethyl]-2-methylpyridin-1-ium-1-yl]-1-phenylethanone bromide
PubChem CID2893991
Molecular FormulaC26H30BrNOS
Molecular Weight484.50 g/mol
Exact Mass483.12
IUPAC Name2-[5-[2-(4-tert-butylphenyl)sulfanylethyl]-2-methylpyridin-1-ium-1-yl]-1-phenylethanone bromide
SMILESCc1ccc(CCSc2ccc(C(C)(C)C)cc2)c[n+]1CC(=O)c1ccccc1.[Br-]
InChIInChI=1S/C26H30NOS.BrH/c1-20-10-11-21(18-27(20)19-25(28)22-8-6-5-7-9-22)16-17-29-24-14-12-23(13-15-24)26(2,3)4;/h5-15,18H,16-17,19H2,1-4H3;1H/q+1;/p-1
InChIKeyVPLAWTUHLLFFFO-UHFFFAOYSA-M
XLogP2.80
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 52.80
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 2-[5-[2-(4-tert-butylphenyl)sulfanylethyl]-2-methylpyridin-1-ium-1-yl]-1-phenylethanone bromide?
The IUPAC name of 2-[5-[2-(4-tert-butylphenyl)sulfanylethyl]-2-methylpyridin-1-ium-1-yl]-1-phenylethanone bromide (CID 2893991) is 2-[5-[2-(4-tert-butylphenyl)sulfanylethyl]-2-methylpyridin-1-ium-1-yl]-1-phenylethanone bromide.
What is the SMILES notation for 2-[5-[2-(4-tert-butylphenyl)sulfanylethyl]-2-methylpyridin-1-ium-1-yl]-1-phenylethanone bromide?
The canonical SMILES for 2-[5-[2-(4-tert-butylphenyl)sulfanylethyl]-2-methylpyridin-1-ium-1-yl]-1-phenylethanone bromide is Cc1ccc(CCSc2ccc(C(C)(C)C)cc2)c[n+]1CC(=O)c1ccccc1.[Br-].
What is the InChIKey of 2-[5-[2-(4-tert-butylphenyl)sulfanylethyl]-2-methylpyridin-1-ium-1-yl]-1-phenylethanone bromide?
The InChIKey is VPLAWTUHLLFFFO-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H30NOS.BrH/c1-20-10-11-21(18-27(20)19-25(28)22-8-6-5-7-9-22)16-17-29-24-14-12-23(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)sulfanylethyl]-2-methylpyridin-1-ium-1-yl]-1-phenylethanone bromide?
2-[5-[2-(4-tert-butylphenyl)sulfanylethyl]-2-methylpyridin-1-ium-1-yl]-1-phenylethanone bromide has a molecular weight of 484.50 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(4-tert-butylphenyl)sulfanylethyl]-2-methylpyridin-1-ium-1-yl]-1-phenylethanone bromide is sourced from PubChem (CID 2893991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).