8-methyl-9-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile

C22H19N2O+ — CID 170251332

IUPAC8-methyl-9-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile
SMILESCc1cc(-c2c(C)ccc3oc4ccc(C#N)cc4c23)[n+](C)cc1C
InChIInChI=1S/C22H19N2O/c1-13-5-7-20-22(17-10-16(11-23)6-8-19(17)25-20)21(13)18-9-14(2)15(3)12-24(18)4/h5-10,12H,1-4H3/q+1
InChIKeyQTATUSBZLUWZLU-UHFFFAOYSA-N
MW327.41 g/mol
LogP4.87
Rot. Bonds1

About 8-methyl-9-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile

8-methyl-9-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile (PubChem CID 170251332) has the molecular formula C22H19N2O+ and a molecular weight of 327.41 g/mol. Its IUPAC name is 8-methyl-9-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile.

Molecular Properties

Compound Name8-methyl-9-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile
PubChem CID170251332
Molecular FormulaC22H19N2O+
Molecular Weight327.41 g/mol
Exact Mass327.15
IUPAC Name8-methyl-9-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile
SMILESCc1cc(-c2c(C)ccc3oc4ccc(C#N)cc4c23)[n+](C)cc1C
InChIInChI=1S/C22H19N2O/c1-13-5-7-20-22(17-10-16(11-23)6-8-19(17)25-20)21(13)18-9-14(2)15(3)12-24(18)4/h5-10,12H,1-4H3/q+1
InChIKeyQTATUSBZLUWZLU-UHFFFAOYSA-N
XLogP4.87
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 54.87
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

6-methyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-3-carbonitrile
CID 170251819
8-methyldibenzofuran-2-carbonitrile
CID 118232593
6-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile
CID 169301405
7-methyl-3-phenyl-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 165386213
7-methyl-9-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile
CID 170253029
2-(7-fluoro-3,9-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium
CID 153464728
8-fluorodibenzofuran-2-carbonitrile
CID 153329356
6-fluoro-8-methyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170250912
7-methyl-6-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)dibenzofuran-2-carbonitrile
CID 170251598
8-cyanodibenzofuran-2-carboxamide
CID 69260878
8-methyl-7-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170251300
6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzoselenophene-3-carbonitrile
CID 170530590

Frequently Asked Questions

What is the IUPAC name of 8-methyl-9-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile?
The IUPAC name of 8-methyl-9-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile (CID 170251332) is 8-methyl-9-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile.
What is the SMILES notation for 8-methyl-9-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile?
The canonical SMILES for 8-methyl-9-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile is Cc1cc(-c2c(C)ccc3oc4ccc(C#N)cc4c23)[n+](C)cc1C.
What is the InChIKey of 8-methyl-9-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile?
The InChIKey is QTATUSBZLUWZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N2O/c1-13-5-7-20-22(17-10-16(11-23)6-8-19(17)25-20)21(13)18-9-14(2)15(3)12-24(18)4/h5-10,12H,1-4H3/q+1.
What are the key properties of 8-methyl-9-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile?
8-methyl-9-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile has a molecular weight of 327.41 g/mol, XLogP of 4.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-9-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile is sourced from PubChem (CID 170251332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).