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

C21H25N2O+ — CID 170207504

IUPAC3-(3,6-dimethyldibenzofuran-4-yl)-1,1,2,2-tetramethylimidazol-1-ium
SMILESCc1ccc2c(oc3c(C)cccc32)c1N1C=C[N+](C)(C)C1(C)C
InChIInChI=1S/C21H25N2O/c1-14-10-11-17-16-9-7-8-15(2)19(16)24-20(17)18(14)22-12-13-23(5,6)21(22,3)4/h7-13H,1-6H3/q+1
InChIKeyPXUNNBLTCYRZPV-UHFFFAOYSA-N
MW321.44 g/mol
LogP5.31
Rot. Bonds1

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

3-(3,6-dimethyldibenzofuran-4-yl)-1,1,2,2-tetramethylimidazol-1-ium (PubChem CID 170207504) has the molecular formula C21H25N2O+ and a molecular weight of 321.44 g/mol. Its IUPAC name is 3-(3,6-dimethyldibenzofuran-4-yl)-1,1,2,2-tetramethylimidazol-1-ium.

Molecular Properties

Compound Name3-(3,6-dimethyldibenzofuran-4-yl)-1,1,2,2-tetramethylimidazol-1-ium
PubChem CID170207504
Molecular FormulaC21H25N2O+
Molecular Weight321.44 g/mol
Exact Mass321.20
IUPAC Name3-(3,6-dimethyldibenzofuran-4-yl)-1,1,2,2-tetramethylimidazol-1-ium
SMILESCc1ccc2c(oc3c(C)cccc32)c1N1C=C[N+](C)(C)C1(C)C
InChIInChI=1S/C21H25N2O/c1-14-10-11-17-16-9-7-8-15(2)19(16)24-20(17)18(14)22-12-13-23(5,6)21(22,3)4/h7-13H,1-6H3/q+1
InChIKeyPXUNNBLTCYRZPV-UHFFFAOYSA-N
XLogP5.31
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.44
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dimethyldibenzofuran-4-yl)-1,1,2,2-tetramethylimidazol-1-ium?
The IUPAC name of 3-(3,6-dimethyldibenzofuran-4-yl)-1,1,2,2-tetramethylimidazol-1-ium (CID 170207504) is 3-(3,6-dimethyldibenzofuran-4-yl)-1,1,2,2-tetramethylimidazol-1-ium.
What is the SMILES notation for 3-(3,6-dimethyldibenzofuran-4-yl)-1,1,2,2-tetramethylimidazol-1-ium?
The canonical SMILES for 3-(3,6-dimethyldibenzofuran-4-yl)-1,1,2,2-tetramethylimidazol-1-ium is Cc1ccc2c(oc3c(C)cccc32)c1N1C=C[N+](C)(C)C1(C)C.
What is the InChIKey of 3-(3,6-dimethyldibenzofuran-4-yl)-1,1,2,2-tetramethylimidazol-1-ium?
The InChIKey is PXUNNBLTCYRZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N2O/c1-14-10-11-17-16-9-7-8-15(2)19(16)24-20(17)18(14)22-12-13-23(5,6)21(22,3)4/h7-13H,1-6H3/q+1.
What are the key properties of 3-(3,6-dimethyldibenzofuran-4-yl)-1,1,2,2-tetramethylimidazol-1-ium?
3-(3,6-dimethyldibenzofuran-4-yl)-1,1,2,2-tetramethylimidazol-1-ium has a molecular weight of 321.44 g/mol, XLogP of 5.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-dimethyldibenzofuran-4-yl)-1,1,2,2-tetramethylimidazol-1-ium is sourced from PubChem (CID 170207504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).