3-fluoro-1-methyl-5-(2-methyl-1-benzothiophen-6-yl)-2-(2-methylphenyl)pyridin-1-ium

C22H19FNS+ — CID 140881369

IUPAC3-fluoro-1-methyl-5-(2-methyl-1-benzothiophen-6-yl)-2-(2-methylphenyl)pyridin-1-ium
SMILESCc1cc2ccc(-c3cc(F)c(-c4ccccc4C)[n+](C)c3)cc2s1
InChIInChI=1S/C22H19FNS/c1-14-6-4-5-7-19(14)22-20(23)11-18(13-24(22)3)16-8-9-17-10-15(2)25-21(17)12-16/h4-13H,1-3H3/q+1
InChIKeyCUJDAEBEMBBVCV-UHFFFAOYSA-N
MW348.47 g/mol
LogP5.82
Rot. Bonds2

About 3-fluoro-1-methyl-5-(2-methyl-1-benzothiophen-6-yl)-2-(2-methylphenyl)pyridin-1-ium

3-fluoro-1-methyl-5-(2-methyl-1-benzothiophen-6-yl)-2-(2-methylphenyl)pyridin-1-ium (PubChem CID 140881369) has the molecular formula C22H19FNS+ and a molecular weight of 348.47 g/mol. Its IUPAC name is 3-fluoro-1-methyl-5-(2-methyl-1-benzothiophen-6-yl)-2-(2-methylphenyl)pyridin-1-ium.

Molecular Properties

Compound Name3-fluoro-1-methyl-5-(2-methyl-1-benzothiophen-6-yl)-2-(2-methylphenyl)pyridin-1-ium
PubChem CID140881369
Molecular FormulaC22H19FNS+
Molecular Weight348.47 g/mol
Exact Mass348.12
IUPAC Name3-fluoro-1-methyl-5-(2-methyl-1-benzothiophen-6-yl)-2-(2-methylphenyl)pyridin-1-ium
SMILESCc1cc2ccc(-c3cc(F)c(-c4ccccc4C)[n+](C)c3)cc2s1
InChIInChI=1S/C22H19FNS/c1-14-6-4-5-7-19(14)22-20(23)11-18(13-24(22)3)16-8-9-17-10-15(2)25-21(17)12-16/h4-13H,1-3H3/q+1
InChIKeyCUJDAEBEMBBVCV-UHFFFAOYSA-N
XLogP5.82
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.47
LogP ≤ 55.82
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

5-(1-benzothiophen-3-yl)-3-fluoro-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140881295
2-(2,4-dimethylphenyl)-3-fluoro-1-methyl-5-phenylpyridin-1-ium;3-fluoro-1-methyl-2,5-bis(2-methylphenyl)pyridin-1-ium;3-fluoro-1-methyl-2-(2-methylphenyl)-5-(3-methylphenyl)pyridin-1-ium;3-fluoro-1-methyl-2-(2-methylphenyl)-5-(4-methylphenyl)pyridin-1-ium
CID 158176412
6-methyl-2-(2-methylphenyl)-1-benzothiophene
CID 142624987
2-(4-fluorophenyl)-5-methyl-4-(2-methylphenyl)-[1,3]thiazolo[4,5-c]pyridin-5-ium
CID 123654475
5-(3,5-difluorophenyl)-1-methyl-2-(2-methylphenyl)-3-phenylpyrazin-1-ium
CID 58991387
2-methyl-6-[3-methyl-4-(2-methylprop-1-enyl)phenyl]-1-benzothiophene
CID 123873382
1,3-dimethyl-2-(2-methylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)pyrazin-1-ium
CID 58991322
1-methyl-2-(2-methylphenyl)-5-phenyl-3-(4-phenylphenyl)pyrazin-1-ium
CID 58991462
2-methyl-1-(2-methylphenyl)-4-phenylisoquinolin-2-ium
CID 153369780
15-methyl-14-(2-methylphenyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 140871339
5-(4-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2(36),3,5,7,9,11(35),12,14,16(34),17,19,21(33),22(32),23,25,27(31),28-octadecaenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 171043690
3-fluoro-5-(2-methylphenyl)thiophen-2-amine
CID 175365209

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-methyl-5-(2-methyl-1-benzothiophen-6-yl)-2-(2-methylphenyl)pyridin-1-ium?
The IUPAC name of 3-fluoro-1-methyl-5-(2-methyl-1-benzothiophen-6-yl)-2-(2-methylphenyl)pyridin-1-ium (CID 140881369) is 3-fluoro-1-methyl-5-(2-methyl-1-benzothiophen-6-yl)-2-(2-methylphenyl)pyridin-1-ium.
What is the SMILES notation for 3-fluoro-1-methyl-5-(2-methyl-1-benzothiophen-6-yl)-2-(2-methylphenyl)pyridin-1-ium?
The canonical SMILES for 3-fluoro-1-methyl-5-(2-methyl-1-benzothiophen-6-yl)-2-(2-methylphenyl)pyridin-1-ium is Cc1cc2ccc(-c3cc(F)c(-c4ccccc4C)[n+](C)c3)cc2s1.
What is the InChIKey of 3-fluoro-1-methyl-5-(2-methyl-1-benzothiophen-6-yl)-2-(2-methylphenyl)pyridin-1-ium?
The InChIKey is CUJDAEBEMBBVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FNS/c1-14-6-4-5-7-19(14)22-20(23)11-18(13-24(22)3)16-8-9-17-10-15(2)25-21(17)12-16/h4-13H,1-3H3/q+1.
What are the key properties of 3-fluoro-1-methyl-5-(2-methyl-1-benzothiophen-6-yl)-2-(2-methylphenyl)pyridin-1-ium?
3-fluoro-1-methyl-5-(2-methyl-1-benzothiophen-6-yl)-2-(2-methylphenyl)pyridin-1-ium has a molecular weight of 348.47 g/mol, XLogP of 5.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-methyl-5-(2-methyl-1-benzothiophen-6-yl)-2-(2-methylphenyl)pyridin-1-ium is sourced from PubChem (CID 140881369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).