7-methyl-2-(2-methylpropyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile

C24H23N2O+ — CID 170252622

IUPAC7-methyl-2-(2-methylpropyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
SMILESCc1ccc2c(oc3c(C#N)cc(CC(C)C)cc32)c1-c1cccc[n+]1C
InChIInChI=1S/C24H23N2O/c1-15(2)11-17-12-18(14-25)23-20(13-17)19-9-8-16(3)22(24(19)27-23)21-7-5-6-10-26(21)4/h5-10,12-13,15H,11H2,1-4H3/q+1
InChIKeyYSJAJZPBZYAFCI-UHFFFAOYSA-N
MW355.46 g/mol
LogP5.46
Rot. Bonds3

About 7-methyl-2-(2-methylpropyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile

7-methyl-2-(2-methylpropyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile (PubChem CID 170252622) has the molecular formula C24H23N2O+ and a molecular weight of 355.46 g/mol. Its IUPAC name is 7-methyl-2-(2-methylpropyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile.

Molecular Properties

Compound Name7-methyl-2-(2-methylpropyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
PubChem CID170252622
Molecular FormulaC24H23N2O+
Molecular Weight355.46 g/mol
Exact Mass355.18
IUPAC Name7-methyl-2-(2-methylpropyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
SMILESCc1ccc2c(oc3c(C#N)cc(CC(C)C)cc32)c1-c1cccc[n+]1C
InChIInChI=1S/C24H23N2O/c1-15(2)11-17-12-18(14-25)23-20(13-17)19-9-8-16(3)22(24(19)27-23)21-7-5-6-10-26(21)4/h5-10,12-13,15H,11H2,1-4H3/q+1
InChIKeyYSJAJZPBZYAFCI-UHFFFAOYSA-N
XLogP5.46
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.46
LogP ≤ 55.46
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

7-methyl-4-[4-(2-methylpropyl)phenyl]-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166037701
2-(2,4-dimethylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170253396
4-(1,1-dideuterio-2-methylpropyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154616164
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
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-propan-2-yldibenzofuran-4-carbonitrile
CID 170252370
3,4,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615534
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyl-2-propan-2-yldibenzofuran-4-carbonitrile
CID 170253674
2-[8-isocyano-3,6-dimethyl-7-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154616191
4-[4-(2,2-dimethylpropyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166037922
7-methyl-9-(2-methylpropyl)-6-(1-methylpyridin-1-ium-2-yl)-4-propan-2-yldibenzofuran-3-carbonitrile
CID 170253885
6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-[4-(2-methylpropyl)phenyl]dibenzofuran-3-carbonitrile
CID 166037766

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-(2-methylpropyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile?
The IUPAC name of 7-methyl-2-(2-methylpropyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile (CID 170252622) is 7-methyl-2-(2-methylpropyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile.
What is the SMILES notation for 7-methyl-2-(2-methylpropyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile?
The canonical SMILES for 7-methyl-2-(2-methylpropyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile is Cc1ccc2c(oc3c(C#N)cc(CC(C)C)cc32)c1-c1cccc[n+]1C.
What is the InChIKey of 7-methyl-2-(2-methylpropyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile?
The InChIKey is YSJAJZPBZYAFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N2O/c1-15(2)11-17-12-18(14-25)23-20(13-17)19-9-8-16(3)22(24(19)27-23)21-7-5-6-10-26(21)4/h5-10,12-13,15H,11H2,1-4H3/q+1.
What are the key properties of 7-methyl-2-(2-methylpropyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile?
7-methyl-2-(2-methylpropyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile has a molecular weight of 355.46 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-(2-methylpropyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile is sourced from PubChem (CID 170252622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).