2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium

C29H30F2N2S+2 — CID 160773137

IUPAC2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium
SMILESC.Cc1c(-c2cccc[n+]2C)sc2ccccc12.Cc1cc(F)cc(F)c1-c1cccc[n+]1C
InChIInChI=1S/C15H14NS.C13H12F2N.CH4/c1-11-12-7-3-4-9-14(12)17-15(11)13-8-5-6-10-16(13)2;1-9-7-10(14)8-11(15)13(9)12-5-3-4-6-16(12)2;/h3-10H,1-2H3;3-8H,1-2H3;1H4/q2*+1;
InChIKeyREHIBVDCEKIUBS-UHFFFAOYSA-N
MW476.64 g/mol
LogP7.10
Rot. Bonds2

About 2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium

2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium (PubChem CID 160773137) has the molecular formula C29H30F2N2S+2 and a molecular weight of 476.64 g/mol. Its IUPAC name is 2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium.

Molecular Properties

Compound Name2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium
PubChem CID160773137
Molecular FormulaC29H30F2N2S+2
Molecular Weight476.64 g/mol
Exact Mass476.21
IUPAC Name2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium
SMILESC.Cc1c(-c2cccc[n+]2C)sc2ccccc12.Cc1cc(F)cc(F)c1-c1cccc[n+]1C
InChIInChI=1S/C15H14NS.C13H12F2N.CH4/c1-11-12-7-3-4-9-14(12)17-15(11)13-8-5-6-10-16(13)2;1-9-7-10(14)8-11(15)13(9)12-5-3-4-6-16(12)2;/h3-10H,1-2H3;3-8H,1-2H3;1H4/q2*+1;
InChIKeyREHIBVDCEKIUBS-UHFFFAOYSA-N
XLogP7.10
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.64
LogP ≤ 57.10
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

azane;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)quinolin-1-ium
CID 162231229
2-(2-fluoro-6-methylphenyl)-1-methylpyridin-1-ium
CID 140800379
6-[2-(2,4-difluoro-6-methylphenyl)pyridin-1-ium-1-yl]-8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium
CID 91201362
1-methyl-2-(1-methyldibenzothiophen-2-yl)pyridin-1-ium
CID 149202475
14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
CID 140871224
2-(8-fluoro-7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium
CID 154615226
9-fluoro-6-[5-fluoro-3-methyl-2-(1-methylpyridin-1-ium-2-yl)phenyl]-11-methylbenzo[a]quinolizin-5-ium
CID 123758344
2-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile
CID 170252016
2-(1-benzothiophen-2-yl)-1-methylpyridin-1-ium
CID 140700210
2-[2,6-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium
CID 157062899
2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 153003317
trimethyl-[1-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinolin-1-ium-4-yl]silane
CID 166054887

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium?
The IUPAC name of 2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium (CID 160773137) is 2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium.
What is the SMILES notation for 2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium?
The canonical SMILES for 2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium is C.Cc1c(-c2cccc[n+]2C)sc2ccccc12.Cc1cc(F)cc(F)c1-c1cccc[n+]1C.
What is the InChIKey of 2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium?
The InChIKey is REHIBVDCEKIUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14NS.C13H12F2N.CH4/c1-11-12-7-3-4-9-14(12)17-15(11)13-8-5-6-10-16(13)2;1-9-7-10(14)8-11(15)13(9)12-5-3-4-6-16(12)2;/h3-10H,1-2H3;3-8H,1-2H3;1H4/q2*+1;.
What are the key properties of 2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium?
2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium has a molecular weight of 476.64 g/mol, XLogP of 7.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium is sourced from PubChem (CID 160773137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).