7-(1,4-dimethylpyridin-1-ium-2-yl)-8-methyldibenzofuran-4-carbonitrile

C21H17N2O+ — CID 170251195

IUPAC7-(1,4-dimethylpyridin-1-ium-2-yl)-8-methyldibenzofuran-4-carbonitrile
SMILESCc1cc[n+](C)c(-c2cc3oc4c(C#N)cccc4c3cc2C)c1
InChIInChI=1S/C21H17N2O/c1-13-7-8-23(3)19(9-13)17-11-20-18(10-14(17)2)16-6-4-5-15(12-22)21(16)24-20/h4-11H,1-3H3/q+1
InChIKeyIIXDTHOJEJPAKN-UHFFFAOYSA-N
MW313.38 g/mol
LogP4.57
Rot. Bonds1

About 7-(1,4-dimethylpyridin-1-ium-2-yl)-8-methyldibenzofuran-4-carbonitrile

7-(1,4-dimethylpyridin-1-ium-2-yl)-8-methyldibenzofuran-4-carbonitrile (PubChem CID 170251195) has the molecular formula C21H17N2O+ and a molecular weight of 313.38 g/mol. Its IUPAC name is 7-(1,4-dimethylpyridin-1-ium-2-yl)-8-methyldibenzofuran-4-carbonitrile.

Molecular Properties

Compound Name7-(1,4-dimethylpyridin-1-ium-2-yl)-8-methyldibenzofuran-4-carbonitrile
PubChem CID170251195
Molecular FormulaC21H17N2O+
Molecular Weight313.38 g/mol
Exact Mass313.13
IUPAC Name7-(1,4-dimethylpyridin-1-ium-2-yl)-8-methyldibenzofuran-4-carbonitrile
SMILESCc1cc[n+](C)c(-c2cc3oc4c(C#N)cccc4c3cc2C)c1
InChIInChI=1S/C21H17N2O/c1-13-7-8-23(3)19(9-13)17-11-20-18(10-14(17)2)16-6-4-5-15(12-22)21(16)24-20/h4-11H,1-3H3/q+1
InChIKeyIIXDTHOJEJPAKN-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

8-methyl-7-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170251300
1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)pyridin-1-ium
CID 157313577
2-[6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-4-yl]benzonitrile
CID 166043452
8-methyl-7-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615290
4-(1,4-dimethylpyridin-1-ium-2-yl)-3-methyldibenzofuran-1-carbonitrile
CID 154615269
4-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170250705
7,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170251127
2-(2,4-dimethylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170253426
6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-methylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 164849912
4-cyclohexyl-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170252771
1-methyl-2-(3-methyl-[1]benzofuro[3,2-b][1]benzofuran-2-yl)-4-phenylpyridin-1-ium
CID 140827676
7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 170251327

Frequently Asked Questions

What is the IUPAC name of 7-(1,4-dimethylpyridin-1-ium-2-yl)-8-methyldibenzofuran-4-carbonitrile?
The IUPAC name of 7-(1,4-dimethylpyridin-1-ium-2-yl)-8-methyldibenzofuran-4-carbonitrile (CID 170251195) is 7-(1,4-dimethylpyridin-1-ium-2-yl)-8-methyldibenzofuran-4-carbonitrile.
What is the SMILES notation for 7-(1,4-dimethylpyridin-1-ium-2-yl)-8-methyldibenzofuran-4-carbonitrile?
The canonical SMILES for 7-(1,4-dimethylpyridin-1-ium-2-yl)-8-methyldibenzofuran-4-carbonitrile is Cc1cc[n+](C)c(-c2cc3oc4c(C#N)cccc4c3cc2C)c1.
What is the InChIKey of 7-(1,4-dimethylpyridin-1-ium-2-yl)-8-methyldibenzofuran-4-carbonitrile?
The InChIKey is IIXDTHOJEJPAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N2O/c1-13-7-8-23(3)19(9-13)17-11-20-18(10-14(17)2)16-6-4-5-15(12-22)21(16)24-20/h4-11H,1-3H3/q+1.
What are the key properties of 7-(1,4-dimethylpyridin-1-ium-2-yl)-8-methyldibenzofuran-4-carbonitrile?
7-(1,4-dimethylpyridin-1-ium-2-yl)-8-methyldibenzofuran-4-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 7-(1,4-dimethylpyridin-1-ium-2-yl)-8-methyldibenzofuran-4-carbonitrile is sourced from PubChem (CID 170251195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).