3-butoxy-1-ethyl-5-(3-fluorophenyl)-4-methylsulfanylpyridin-1-ium

C18H23FNOS+ — CID 23345744

IUPAC3-butoxy-1-ethyl-5-(3-fluorophenyl)-4-methylsulfanylpyridin-1-ium
SMILESCCCCOc1c[n+](CC)cc(-c2cccc(F)c2)c1SC
InChIInChI=1S/C18H23FNOS/c1-4-6-10-21-17-13-20(5-2)12-16(18(17)22-3)14-8-7-9-15(19)11-14/h7-9,11-13H,4-6,10H2,1-3H3/q+1
InChIKeyULZXTJUHKBYMLC-UHFFFAOYSA-N
MW320.45 g/mol
LogP4.70
Rot. Bonds7

About 3-butoxy-1-ethyl-5-(3-fluorophenyl)-4-methylsulfanylpyridin-1-ium

3-butoxy-1-ethyl-5-(3-fluorophenyl)-4-methylsulfanylpyridin-1-ium (PubChem CID 23345744) has the molecular formula C18H23FNOS+ and a molecular weight of 320.45 g/mol. Its IUPAC name is 3-butoxy-1-ethyl-5-(3-fluorophenyl)-4-methylsulfanylpyridin-1-ium.

Molecular Properties

Compound Name3-butoxy-1-ethyl-5-(3-fluorophenyl)-4-methylsulfanylpyridin-1-ium
PubChem CID23345744
Molecular FormulaC18H23FNOS+
Molecular Weight320.45 g/mol
Exact Mass320.15
IUPAC Name3-butoxy-1-ethyl-5-(3-fluorophenyl)-4-methylsulfanylpyridin-1-ium
SMILESCCCCOc1c[n+](CC)cc(-c2cccc(F)c2)c1SC
InChIInChI=1S/C18H23FNOS/c1-4-6-10-21-17-13-20(5-2)12-16(18(17)22-3)14-8-7-9-15(19)11-14/h7-9,11-13H,4-6,10H2,1-3H3/q+1
InChIKeyULZXTJUHKBYMLC-UHFFFAOYSA-N
XLogP4.70
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-((S)-1-Methyl-pyrrolidin-2-ylmethoxy)-5-phenyl-pyridine
CID 9840916
3-(4-Fluoro-phenyl)-5-((S)-1-methyl-pyrrolidin-2-ylmethoxy)-pyridine
CID 15480242
3-((S)-1-Methyl-pyrrolidin-2-ylmethoxy)-5-phenethyl-pyridine
CID 44371959
3-((S)-1-Methyl-pyrrolidin-2-ylmethoxy)-5-(4-trifluoromethyl-phenyl)-pyridine
CID 44372121
Bisphosphonate, 13
CID 25023871
3-Methyl-7-(5-phenylmethoxy-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene
CID 71455358
3-[(1-Methylpyrrolidin-2-yl)methoxy]-5-(2-phenylethyl)pyridine
CID 18458840
N,N,N-trimethyl-2-(6-phenethylpyridin-3-yloxy)ethanaminium
CID 44414660
4-(5-Ethoxy-3-pyridinyl)-2-fluorobenzonitrile
CID 135293536
2-Fluoro-4-(5-propan-2-yloxy-3-pyridinyl)benzonitrile
CID 135293604
3-Benzyloxy-5-(Trifluoromethyl)Pyridine
CID 21851825
3-(Decyloxy)-5-(3,5-Difluorophenyl)-1-(2,2-Diphosphonoethyl)pyridinium
CID 24836814

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-1-ethyl-5-(3-fluorophenyl)-4-methylsulfanylpyridin-1-ium?
The IUPAC name of 3-butoxy-1-ethyl-5-(3-fluorophenyl)-4-methylsulfanylpyridin-1-ium (CID 23345744) is 3-butoxy-1-ethyl-5-(3-fluorophenyl)-4-methylsulfanylpyridin-1-ium.
What is the SMILES notation for 3-butoxy-1-ethyl-5-(3-fluorophenyl)-4-methylsulfanylpyridin-1-ium?
The canonical SMILES for 3-butoxy-1-ethyl-5-(3-fluorophenyl)-4-methylsulfanylpyridin-1-ium is CCCCOc1c[n+](CC)cc(-c2cccc(F)c2)c1SC.
What is the InChIKey of 3-butoxy-1-ethyl-5-(3-fluorophenyl)-4-methylsulfanylpyridin-1-ium?
The InChIKey is ULZXTJUHKBYMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FNOS/c1-4-6-10-21-17-13-20(5-2)12-16(18(17)22-3)14-8-7-9-15(19)11-14/h7-9,11-13H,4-6,10H2,1-3H3/q+1.
What are the key properties of 3-butoxy-1-ethyl-5-(3-fluorophenyl)-4-methylsulfanylpyridin-1-ium?
3-butoxy-1-ethyl-5-(3-fluorophenyl)-4-methylsulfanylpyridin-1-ium has a molecular weight of 320.45 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-1-ethyl-5-(3-fluorophenyl)-4-methylsulfanylpyridin-1-ium is sourced from PubChem (CID 23345744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).