2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium

C27H25FNO+ — CID 153464767

IUPAC2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium
SMILESCc1ccc2c(oc3cc(F)ccc32)c1-c1ccc2c(CC(C)C)cccc2[n+]1C
InChIInChI=1S/C27H25FNO/c1-16(2)14-18-6-5-7-23-20(18)12-13-24(29(23)4)26-17(3)8-10-22-21-11-9-19(28)15-25(21)30-27(22)26/h5-13,15-16H,14H2,1-4H3/q+1
InChIKeyDWBMXSCVNSHESV-UHFFFAOYSA-N
MW398.50 g/mol
LogP6.88
Rot. Bonds3

About 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium

2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium (PubChem CID 153464767) has the molecular formula C27H25FNO+ and a molecular weight of 398.50 g/mol. Its IUPAC name is 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium.

Molecular Properties

Compound Name2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium
PubChem CID153464767
Molecular FormulaC27H25FNO+
Molecular Weight398.50 g/mol
Exact Mass398.19
IUPAC Name2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium
SMILESCc1ccc2c(oc3cc(F)ccc32)c1-c1ccc2c(CC(C)C)cccc2[n+]1C
InChIInChI=1S/C27H25FNO/c1-16(2)14-18-6-5-7-23-20(18)12-13-24(29(23)4)26-17(3)8-10-22-21-11-9-19(28)15-25(21)30-27(22)26/h5-13,15-16H,14H2,1-4H3/q+1
InChIKeyDWBMXSCVNSHESV-UHFFFAOYSA-N
XLogP6.88
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-(cyclopentylmethyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium
CID 153464857
2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-(2-methylpropyl)quinolin-1-ium
CID 163866810
2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-(2-methylpropyl)pyridin-1-ium
CID 164797279
5-fluoro-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 159857293
2,7-dimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1-methyl-5-propylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;8-[4-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 163552298
1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium
CID 167358246
2-(3,7-dimethyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium
CID 164797930
2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium
CID 147549881
trimethyl-[1-methyl-6-(3-methyldibenzofuran-4-yl)-4-(2-methylpropyl)pyridin-1-ium-3-yl]germane
CID 167365044
2-(2,3-dimethyldibenzofuran-4-yl)-6-fluoro-1-methylquinolin-1-ium;4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethylquinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-propan-2-ylquinolin-1-ium
CID 163866808
[2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-4-yl]-trimethylsilane
CID 164807753
2-(3,8-dimethyldibenzofuran-4-yl)-1,5-dimethyl-4-(2-methylpropyl)pyridin-1-ium
CID 164798168

Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium?
The IUPAC name of 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium (CID 153464767) is 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium.
What is the SMILES notation for 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium?
The canonical SMILES for 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium is Cc1ccc2c(oc3cc(F)ccc32)c1-c1ccc2c(CC(C)C)cccc2[n+]1C.
What is the InChIKey of 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium?
The InChIKey is DWBMXSCVNSHESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FNO/c1-16(2)14-18-6-5-7-23-20(18)12-13-24(29(23)4)26-17(3)8-10-22-21-11-9-19(28)15-25(21)30-27(22)26/h5-13,15-16H,14H2,1-4H3/q+1.
What are the key properties of 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium?
2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium has a molecular weight of 398.50 g/mol, XLogP of 6.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium is sourced from PubChem (CID 153464767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).