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

C22H19N2O+ — CID 170251327

IUPAC7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
SMILESCc1cc(-c2cc3c(cc2C)oc2cccc(C#N)c23)[n+](C)cc1C
InChIInChI=1S/C22H19N2O/c1-13-8-19(24(4)12-15(13)3)17-10-18-21(9-14(17)2)25-20-7-5-6-16(11-23)22(18)20/h5-10,12H,1-4H3/q+1
InChIKeyIKHRRCKDUJUNFY-UHFFFAOYSA-N
MW327.41 g/mol
LogP4.87
Rot. Bonds1

About 7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile

7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile (PubChem CID 170251327) has the molecular formula C22H19N2O+ and a molecular weight of 327.41 g/mol. Its IUPAC name is 7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile.

Molecular Properties

Compound Name7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
PubChem CID170251327
Molecular FormulaC22H19N2O+
Molecular Weight327.41 g/mol
Exact Mass327.15
IUPAC Name7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
SMILESCc1cc(-c2cc3c(cc2C)oc2cccc(C#N)c23)[n+](C)cc1C
InChIInChI=1S/C22H19N2O/c1-13-8-19(24(4)12-15(13)3)17-10-18-21(9-14(17)2)25-20-7-5-6-16(11-23)22(18)20/h5-10,12H,1-4H3/q+1
InChIKeyIKHRRCKDUJUNFY-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

8-methyl-7-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170251300
8-methyl-7-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615290
7-methyl-8-(1-methylpyridin-1-ium-2-yl)-1-propan-2-yldibenzofuran-2-carbonitrile
CID 170252514
8-methyl-9-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile
CID 170251332
7-(1,4-dimethylpyridin-1-ium-2-yl)-8-methyldibenzofuran-4-carbonitrile
CID 170251195
1,4-dimethyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-10-yl)-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(10-methylnaphtho[2,1-b][1]benzofuran-9-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 159852112
trimethyl-[1-methyl-6-(3-methyldibenzofuran-2-yl)pyridin-1-ium-3-yl]silane
CID 167365206
2,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170251019
4-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170250705
3,6-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)phenanthridine
CID 157152873
2,3-dimethyl-1-benzofuran-4-carbonitrile
CID 82653298
7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 162505969

Frequently Asked Questions

What is the IUPAC name of 7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile?
The IUPAC name of 7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile (CID 170251327) is 7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile.
What is the SMILES notation for 7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile?
The canonical SMILES for 7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile is Cc1cc(-c2cc3c(cc2C)oc2cccc(C#N)c23)[n+](C)cc1C.
What is the InChIKey of 7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile?
The InChIKey is IKHRRCKDUJUNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N2O/c1-13-8-19(24(4)12-15(13)3)17-10-18-21(9-14(17)2)25-20-7-5-6-16(11-23)22(18)20/h5-10,12H,1-4H3/q+1.
What are the key properties of 7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile?
7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-1-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 7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile is sourced from PubChem (CID 170251327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).