3,4,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile

C22H19N2O+ — CID 154615534

IUPAC3,4,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
SMILESCc1ccc2c(oc3c(C)c(C)cc(C#N)c32)c1-c1cccc[n+]1C
InChIInChI=1S/C22H19N2O/c1-13-8-9-17-20-16(12-23)11-14(2)15(3)21(20)25-22(17)19(13)18-7-5-6-10-24(18)4/h5-11H,1-4H3/q+1
InChIKeyHVIQTBXEDBEQPC-UHFFFAOYSA-N
MW327.41 g/mol
LogP4.87
Rot. Bonds1

About 3,4,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile

3,4,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile (PubChem CID 154615534) has the molecular formula C22H19N2O+ and a molecular weight of 327.41 g/mol. Its IUPAC name is 3,4,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile.

Molecular Properties

Compound Name3,4,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
PubChem CID154615534
Molecular FormulaC22H19N2O+
Molecular Weight327.41 g/mol
Exact Mass327.15
IUPAC Name3,4,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
SMILESCc1ccc2c(oc3c(C)c(C)cc(C#N)c32)c1-c1cccc[n+]1C
InChIInChI=1S/C22H19N2O/c1-13-8-9-17-20-16(12-23)11-14(2)15(3)21(20)25-22(17)19(13)18-7-5-6-10-24(18)4/h5-11H,1-4H3/q+1
InChIKeyHVIQTBXEDBEQPC-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

3,6-dimethyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154616188
1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
CID 164849164
1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-3-propan-2-yldibenzofuran-4-carbonitrile
CID 170253625
7-methyl-1-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170252998
3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 158413587
6-isocyano-3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615732
4-(1,1-dideuterio-2-methylpropyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154616164
2-[2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]benzonitrile
CID 166043398
2,6-dimethyl-1-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 154616082
7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-5-carbonitrile
CID 154615999
8-fluoro-3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154616187
7-methyl-4-(4-methyl-3-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849428

Frequently Asked Questions

What is the IUPAC name of 3,4,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile?
The IUPAC name of 3,4,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile (CID 154615534) is 3,4,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile.
What is the SMILES notation for 3,4,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile?
The canonical SMILES for 3,4,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile is Cc1ccc2c(oc3c(C)c(C)cc(C#N)c32)c1-c1cccc[n+]1C.
What is the InChIKey of 3,4,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile?
The InChIKey is HVIQTBXEDBEQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N2O/c1-13-8-9-17-20-16(12-23)11-14(2)15(3)21(20)25-22(17)19(13)18-7-5-6-10-24(18)4/h5-11H,1-4H3/q+1.
What are the key properties of 3,4,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile?
3,4,7-trimethyl-6-(1-methylpyridin-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 3,4,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile is sourced from PubChem (CID 154615534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).