4-phenyl-1-(2-phenylsulfanylprop-2-enyl)pyridin-1-ium

C20H18NS+ — CID 4220184

IUPAC4-phenyl-1-(2-phenylsulfanylprop-2-enyl)pyridin-1-ium
SMILESC=C(C[n+]1ccc(-c2ccccc2)cc1)Sc1ccccc1
InChIInChI=1S/C20H18NS/c1-17(22-20-10-6-3-7-11-20)16-21-14-12-19(13-15-21)18-8-4-2-5-9-18/h2-15H,1,16H2/q+1
InChIKeyKMQCJUIUEFOSNN-UHFFFAOYSA-N
MW304.44 g/mol
LogP4.95
Rot. Bonds5

About 4-phenyl-1-(2-phenylsulfanylprop-2-enyl)pyridin-1-ium

4-phenyl-1-(2-phenylsulfanylprop-2-enyl)pyridin-1-ium (PubChem CID 4220184) has the molecular formula C20H18NS+ and a molecular weight of 304.44 g/mol. Its IUPAC name is 4-phenyl-1-(2-phenylsulfanylprop-2-enyl)pyridin-1-ium.

Molecular Properties

Compound Name4-phenyl-1-(2-phenylsulfanylprop-2-enyl)pyridin-1-ium
PubChem CID4220184
Molecular FormulaC20H18NS+
Molecular Weight304.44 g/mol
Exact Mass304.12
IUPAC Name4-phenyl-1-(2-phenylsulfanylprop-2-enyl)pyridin-1-ium
SMILESC=C(C[n+]1ccc(-c2ccccc2)cc1)Sc1ccccc1
InChIInChI=1S/C20H18NS/c1-17(22-20-10-6-3-7-11-20)16-21-14-12-19(13-15-21)18-8-4-2-5-9-18/h2-15H,1,16H2/q+1
InChIKeyKMQCJUIUEFOSNN-UHFFFAOYSA-N
XLogP4.95
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-phenyl-1-[2-(4-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium
CID 3650539
N-phenyl-2-(4-phenylpyridin-1-ium-1-yl)acetamide
CID 22890003
2-(4-phenylpyridin-1-ium-1-yl)-N-[2-[2-[2-[2-[[2-(4-phenylpyridin-1-ium-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 22889790
2-[4-[1-(carboxylatomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetate
CID 40546098
2-(4-aminopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
CID 46786462
2-(4-phenylpyridin-1-ium-1-yl)-N-[3-[3-[[2-(4-phenylpyridin-1-ium-1-yl)acetyl]amino]propoxy]propyl]acetamide
CID 23386947
3-[4-[1-(2-carboxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoic acid dichloride
CID 15305748
1-benzyl-4-phenylpyridin-1-ium chloride
CID 10468957
1-phenyl-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide
CID 44783997
1,1'-biphenyl;2-hydroxyprop-2-enoic acid
CID 175089915
2-(4-benzylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
CID 44723848
1-phenylethenylsulfanylbenzene
CID 3594215

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-(2-phenylsulfanylprop-2-enyl)pyridin-1-ium?
The IUPAC name of 4-phenyl-1-(2-phenylsulfanylprop-2-enyl)pyridin-1-ium (CID 4220184) is 4-phenyl-1-(2-phenylsulfanylprop-2-enyl)pyridin-1-ium.
What is the SMILES notation for 4-phenyl-1-(2-phenylsulfanylprop-2-enyl)pyridin-1-ium?
The canonical SMILES for 4-phenyl-1-(2-phenylsulfanylprop-2-enyl)pyridin-1-ium is C=C(C[n+]1ccc(-c2ccccc2)cc1)Sc1ccccc1.
What is the InChIKey of 4-phenyl-1-(2-phenylsulfanylprop-2-enyl)pyridin-1-ium?
The InChIKey is KMQCJUIUEFOSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18NS/c1-17(22-20-10-6-3-7-11-20)16-21-14-12-19(13-15-21)18-8-4-2-5-9-18/h2-15H,1,16H2/q+1.
What are the key properties of 4-phenyl-1-(2-phenylsulfanylprop-2-enyl)pyridin-1-ium?
4-phenyl-1-(2-phenylsulfanylprop-2-enyl)pyridin-1-ium has a molecular weight of 304.44 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-(2-phenylsulfanylprop-2-enyl)pyridin-1-ium is sourced from PubChem (CID 4220184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).