4-(1,4-dimethylpyridin-1-ium-2-yl)-3-methyldibenzofuran-1-carbonitrile

C21H17N2O+ — CID 154615269

IUPAC4-(1,4-dimethylpyridin-1-ium-2-yl)-3-methyldibenzofuran-1-carbonitrile
SMILESCc1cc[n+](C)c(-c2c(C)cc(C#N)c3c2oc2ccccc23)c1
InChIInChI=1S/C21H17N2O/c1-13-8-9-23(3)17(10-13)19-14(2)11-15(12-22)20-16-6-4-5-7-18(16)24-21(19)20/h4-11H,1-3H3/q+1
InChIKeyWDSAVRLUDVWPLY-UHFFFAOYSA-N
MW313.38 g/mol
LogP4.57
Rot. Bonds1

About 4-(1,4-dimethylpyridin-1-ium-2-yl)-3-methyldibenzofuran-1-carbonitrile

4-(1,4-dimethylpyridin-1-ium-2-yl)-3-methyldibenzofuran-1-carbonitrile (PubChem CID 154615269) has the molecular formula C21H17N2O+ and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-(1,4-dimethylpyridin-1-ium-2-yl)-3-methyldibenzofuran-1-carbonitrile.

Molecular Properties

Compound Name4-(1,4-dimethylpyridin-1-ium-2-yl)-3-methyldibenzofuran-1-carbonitrile
PubChem CID154615269
Molecular FormulaC21H17N2O+
Molecular Weight313.38 g/mol
Exact Mass313.13
IUPAC Name4-(1,4-dimethylpyridin-1-ium-2-yl)-3-methyldibenzofuran-1-carbonitrile
SMILESCc1cc[n+](C)c(-c2c(C)cc(C#N)c3c2oc2ccccc23)c1
InChIInChI=1S/C21H17N2O/c1-13-8-9-23(3)17(10-13)19-14(2)11-15(12-22)20-16-6-4-5-7-18(16)24-21(19)20/h4-11H,1-3H3/q+1
InChIKeyWDSAVRLUDVWPLY-UHFFFAOYSA-N
XLogP4.57
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 54.57
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

3-methyl-4-(2-methylisoquinolin-2-ium-1-yl)dibenzofuran-1-carbonitrile
CID 154615324
8-fluoro-3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154616187
3,6-dimethyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154616188
1,4-dimethyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium
CID 158153176
6-(1,4-dimethylpyridin-1-ium-2-yl)-3,7-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-carbonitrile
CID 162505967
7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-5-carbonitrile
CID 154615999
2-(1,3-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
CID 140813540
2-[6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-4-yl]benzonitrile
CID 166043452
7-(1,4-dimethylpyridin-1-ium-2-yl)-8-methyldibenzofuran-4-carbonitrile
CID 170251195
1,4-dimethyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium
CID 176822919
6-isocyano-3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615732
4-(10-deuteriophenanthren-9-yl)-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 169077161

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dimethylpyridin-1-ium-2-yl)-3-methyldibenzofuran-1-carbonitrile?
The IUPAC name of 4-(1,4-dimethylpyridin-1-ium-2-yl)-3-methyldibenzofuran-1-carbonitrile (CID 154615269) is 4-(1,4-dimethylpyridin-1-ium-2-yl)-3-methyldibenzofuran-1-carbonitrile.
What is the SMILES notation for 4-(1,4-dimethylpyridin-1-ium-2-yl)-3-methyldibenzofuran-1-carbonitrile?
The canonical SMILES for 4-(1,4-dimethylpyridin-1-ium-2-yl)-3-methyldibenzofuran-1-carbonitrile is Cc1cc[n+](C)c(-c2c(C)cc(C#N)c3c2oc2ccccc23)c1.
What is the InChIKey of 4-(1,4-dimethylpyridin-1-ium-2-yl)-3-methyldibenzofuran-1-carbonitrile?
The InChIKey is WDSAVRLUDVWPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N2O/c1-13-8-9-23(3)17(10-13)19-14(2)11-15(12-22)20-16-6-4-5-7-18(16)24-21(19)20/h4-11H,1-3H3/q+1.
What are the key properties of 4-(1,4-dimethylpyridin-1-ium-2-yl)-3-methyldibenzofuran-1-carbonitrile?
4-(1,4-dimethylpyridin-1-ium-2-yl)-3-methyldibenzofuran-1-carbonitrile has a molecular weight of 313.38 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dimethylpyridin-1-ium-2-yl)-3-methyldibenzofuran-1-carbonitrile is sourced from PubChem (CID 154615269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).