2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile

C21H17N2S+ — CID 170252001

IUPAC2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile
SMILESCc1cc2c(cc1C#N)sc1c(-c3cccc[n+]3C)c(C)ccc12
InChIInChI=1S/C21H17N2S/c1-13-7-8-16-17-10-14(2)15(12-22)11-19(17)24-21(16)20(13)18-6-4-5-9-23(18)3/h4-11H,1-3H3/q+1
InChIKeyBONZFDXXCZEGKL-UHFFFAOYSA-N
MW329.45 g/mol
LogP5.03
Rot. Bonds1

About 2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile

2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile (PubChem CID 170252001) has the molecular formula C21H17N2S+ and a molecular weight of 329.45 g/mol. Its IUPAC name is 2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile
PubChem CID170252001
Molecular FormulaC21H17N2S+
Molecular Weight329.45 g/mol
Exact Mass329.11
IUPAC Name2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile
SMILESCc1cc2c(cc1C#N)sc1c(-c3cccc[n+]3C)c(C)ccc12
InChIInChI=1S/C21H17N2S/c1-13-7-8-16-17-10-14(2)15(12-22)11-19(17)24-21(16)20(13)18-6-4-5-9-23(18)3/h4-11H,1-3H3/q+1
InChIKeyBONZFDXXCZEGKL-UHFFFAOYSA-N
XLogP5.03
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.45
LogP ≤ 55.03
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

2-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile
CID 170252016
7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile
CID 170251973
7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-2-carbonitrile
CID 170251986
2-(7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium
CID 154616196
2-(8-fluoro-7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium
CID 154615226
4-[3-(4-cyanophenyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile
CID 166043397
2,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170251019
4-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzoselenophene-3-carbonitrile
CID 170530576
3,4,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615534
2-(7-fluoro-6-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium
CID 154615794
3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 158413587
2-[2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]benzonitrile
CID 166043398

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile?
The IUPAC name of 2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile (CID 170252001) is 2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile.
What is the SMILES notation for 2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile?
The canonical SMILES for 2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile is Cc1cc2c(cc1C#N)sc1c(-c3cccc[n+]3C)c(C)ccc12.
What is the InChIKey of 2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile?
The InChIKey is BONZFDXXCZEGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N2S/c1-13-7-8-16-17-10-14(2)15(12-22)11-19(17)24-21(16)20(13)18-6-4-5-9-23(18)3/h4-11H,1-3H3/q+1.
What are the key properties of 2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile?
2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile has a molecular weight of 329.45 g/mol, XLogP of 5.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile is sourced from PubChem (CID 170252001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).