2-(3-methoxydibenzothiophen-4-yl)-1,6-dimethylpyridin-1-ium

C20H18NOS+ — CID 170175840

IUPAC2-(3-methoxydibenzothiophen-4-yl)-1,6-dimethylpyridin-1-ium
SMILESCOc1ccc2c(sc3ccccc32)c1-c1cccc(C)[n+]1C
InChIInChI=1S/C20H18NOS/c1-13-7-6-9-16(21(13)2)19-17(22-3)12-11-15-14-8-4-5-10-18(14)23-20(15)19/h4-12H,1-3H3/q+1
InChIKeyIWPVZXCRCOFHPK-UHFFFAOYSA-N
MW320.44 g/mol
LogP4.86
Rot. Bonds2

About 2-(3-methoxydibenzothiophen-4-yl)-1,6-dimethylpyridin-1-ium

2-(3-methoxydibenzothiophen-4-yl)-1,6-dimethylpyridin-1-ium (PubChem CID 170175840) has the molecular formula C20H18NOS+ and a molecular weight of 320.44 g/mol. Its IUPAC name is 2-(3-methoxydibenzothiophen-4-yl)-1,6-dimethylpyridin-1-ium.

Molecular Properties

Compound Name2-(3-methoxydibenzothiophen-4-yl)-1,6-dimethylpyridin-1-ium
PubChem CID170175840
Molecular FormulaC20H18NOS+
Molecular Weight320.44 g/mol
Exact Mass320.11
IUPAC Name2-(3-methoxydibenzothiophen-4-yl)-1,6-dimethylpyridin-1-ium
SMILESCOc1ccc2c(sc3ccccc32)c1-c1cccc(C)[n+]1C
InChIInChI=1S/C20H18NOS/c1-13-7-6-9-16(21(13)2)19-17(22-3)12-11-15-14-8-4-5-10-18(14)23-20(15)19/h4-12H,1-3H3/q+1
InChIKeyIWPVZXCRCOFHPK-UHFFFAOYSA-N
XLogP4.86
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 54.86
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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Related Compounds

(4-fluorodibenzothiophen-3-yl)oxy-tri(propan-2-yl)silane
CID 140813616
(4-methyldibenzothiophen-3-yl) acetate
CID 59573083
trimethyl-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-3-yl]silane
CID 167365003
3-methoxy-2-methyldibenzothiophene
CID 18739009
3-bromo-6-methoxydibenzothiophene
CID 166155743
4-(4-methoxyphenyl)dibenzothiophene
CID 138456987
4-methoxy-1,2-dimethylquinolin-1-ium
CID 3299774
4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;ethane
CID 144600989
1-methoxy-5-methyl-[1]benzothiolo[3,2-b]quinolin-5-ium iodide
CID 53325075
4-methoxy-1,2-dimethylquinolin-1-ium iodide
CID 18006525
3,26-dithiaheptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tridecaene
CID 149009096
10-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-9-methoxy-6-pyren-1-ylphenanthridine
CID 166009729

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxydibenzothiophen-4-yl)-1,6-dimethylpyridin-1-ium?
The IUPAC name of 2-(3-methoxydibenzothiophen-4-yl)-1,6-dimethylpyridin-1-ium (CID 170175840) is 2-(3-methoxydibenzothiophen-4-yl)-1,6-dimethylpyridin-1-ium.
What is the SMILES notation for 2-(3-methoxydibenzothiophen-4-yl)-1,6-dimethylpyridin-1-ium?
The canonical SMILES for 2-(3-methoxydibenzothiophen-4-yl)-1,6-dimethylpyridin-1-ium is COc1ccc2c(sc3ccccc32)c1-c1cccc(C)[n+]1C.
What is the InChIKey of 2-(3-methoxydibenzothiophen-4-yl)-1,6-dimethylpyridin-1-ium?
The InChIKey is IWPVZXCRCOFHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18NOS/c1-13-7-6-9-16(21(13)2)19-17(22-3)12-11-15-14-8-4-5-10-18(14)23-20(15)19/h4-12H,1-3H3/q+1.
What are the key properties of 2-(3-methoxydibenzothiophen-4-yl)-1,6-dimethylpyridin-1-ium?
2-(3-methoxydibenzothiophen-4-yl)-1,6-dimethylpyridin-1-ium has a molecular weight of 320.44 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxydibenzothiophen-4-yl)-1,6-dimethylpyridin-1-ium is sourced from PubChem (CID 170175840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).