2-(3,6-dimethyldibenzofuran-4-yl)-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium

C25H28NO+ — CID 164797795

IUPAC2-(3,6-dimethyldibenzofuran-4-yl)-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(C)cccc32)c1-c1cc(CC(C)(C)C)cc[n+]1C
InChIInChI=1S/C25H28NO/c1-16-10-11-20-19-9-7-8-17(2)23(19)27-24(20)22(16)21-14-18(12-13-26(21)6)15-25(3,4)5/h7-14H,15H2,1-6H3/q+1
InChIKeyGZANKAFIGMCGJL-UHFFFAOYSA-N
MW358.51 g/mol
LogP6.28
Rot. Bonds2

About 2-(3,6-dimethyldibenzofuran-4-yl)-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium

2-(3,6-dimethyldibenzofuran-4-yl)-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium (PubChem CID 164797795) has the molecular formula C25H28NO+ and a molecular weight of 358.51 g/mol. Its IUPAC name is 2-(3,6-dimethyldibenzofuran-4-yl)-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-(3,6-dimethyldibenzofuran-4-yl)-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium
PubChem CID164797795
Molecular FormulaC25H28NO+
Molecular Weight358.51 g/mol
Exact Mass358.22
IUPAC Name2-(3,6-dimethyldibenzofuran-4-yl)-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(C)cccc32)c1-c1cc(CC(C)(C)C)cc[n+]1C
InChIInChI=1S/C25H28NO/c1-16-10-11-20-19-9-7-8-17(2)23(19)27-24(20)22(16)21-14-18(12-13-26(21)6)15-25(3,4)5/h7-14H,15H2,1-6H3/q+1
InChIKeyGZANKAFIGMCGJL-UHFFFAOYSA-N
XLogP6.28
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.51
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(2,2-dimethylpropyl)-1-methyl-2-(6-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)pyridin-1-ium
CID 167357663
4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
CID 167357541
4-(2,2-dimethylpropyl)-1-methyl-2-(8-methyl-[1]benzofuro[3,2-b][1,4]benzodioxin-7-yl)pyridin-1-ium
CID 167317279
6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-(4-phenylphenyl)dibenzofuran-4-carbonitrile
CID 164849720
2-(3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium
CID 147431002
2-[6-[3-(2,2-dimethylpropyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038288
4-(2,2-dimethylpropyl)-1-methyl-2-(3,11,11-trimethylfluoreno[3,2-b][1]benzofuran-4-yl)pyridin-1-ium
CID 167357812
6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-[4-(2-methylpropyl)phenyl]dibenzofuran-3-carbonitrile
CID 166037766
6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-naphthalen-2-yldibenzofuran-4-carbonitrile
CID 164850024
2-[6-(9,9-dimethylfluoren-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium
CID 164849327
8-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-4-fluoro-7-methyl-2-(4-phenylphenyl)-[1]benzofuro[2,3-b]pyridine
CID 164849883
2-[6-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium
CID 166038028

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dimethyldibenzofuran-4-yl)-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium?
The IUPAC name of 2-(3,6-dimethyldibenzofuran-4-yl)-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium (CID 164797795) is 2-(3,6-dimethyldibenzofuran-4-yl)-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2-(3,6-dimethyldibenzofuran-4-yl)-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium?
The canonical SMILES for 2-(3,6-dimethyldibenzofuran-4-yl)-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(C)cccc32)c1-c1cc(CC(C)(C)C)cc[n+]1C.
What is the InChIKey of 2-(3,6-dimethyldibenzofuran-4-yl)-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium?
The InChIKey is GZANKAFIGMCGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28NO/c1-16-10-11-20-19-9-7-8-17(2)23(19)27-24(20)22(16)21-14-18(12-13-26(21)6)15-25(3,4)5/h7-14H,15H2,1-6H3/q+1.
What are the key properties of 2-(3,6-dimethyldibenzofuran-4-yl)-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium?
2-(3,6-dimethyldibenzofuran-4-yl)-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium has a molecular weight of 358.51 g/mol, XLogP of 6.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dimethyldibenzofuran-4-yl)-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium is sourced from PubChem (CID 164797795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).