2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium

C23H16F2NO+ — CID 147549881

IUPAC2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium
SMILESCc1cc(F)c2c(oc3cc(F)ccc32)c1-c1ccc2ccccc2[n+]1C
InChIInChI=1S/C23H16F2NO/c1-13-11-17(25)22-16-9-8-15(24)12-20(16)27-23(22)21(13)19-10-7-14-5-3-4-6-18(14)26(19)2/h3-12H,1-2H3/q+1
InChIKeyPJWQRIVKCRCCJZ-UHFFFAOYSA-N
MW360.38 g/mol
LogP5.82
Rot. Bonds1

About 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium

2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium (PubChem CID 147549881) has the molecular formula C23H16F2NO+ and a molecular weight of 360.38 g/mol. Its IUPAC name is 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium.

Molecular Properties

Compound Name2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium
PubChem CID147549881
Molecular FormulaC23H16F2NO+
Molecular Weight360.38 g/mol
Exact Mass360.12
IUPAC Name2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium
SMILESCc1cc(F)c2c(oc3cc(F)ccc32)c1-c1ccc2ccccc2[n+]1C
InChIInChI=1S/C23H16F2NO/c1-13-11-17(25)22-16-9-8-15(24)12-20(16)27-23(22)21(13)19-10-7-14-5-3-4-6-18(14)26(19)2/h3-12H,1-2H3/q+1
InChIKeyPJWQRIVKCRCCJZ-UHFFFAOYSA-N
XLogP5.82
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.38
LogP ≤ 55.82
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

2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium
CID 153464767
2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethyl-5-phenylpyridin-1-ium;2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylphenyl)pyridin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylphenyl)pyridin-1-ium
CID 158757857
5-fluoro-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 159857293
5-(cyclopentylmethyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium
CID 153464857
2-[8-(2,6-ditert-butyl-4-pyridinyl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium
CID 176787825
2-(7-fluoro-1,3-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
CID 152995746
2-anthracen-9-yl-1-methylquinolin-1-ium
CID 141313920
[2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-4-yl]-trimethylsilane
CID 164807753
2-(1,7-difluoro-3,8-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium
CID 153464375
2,6,7-trimethyl-8-(1-methylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 140802292
[4-deuterio-6-fluoro-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-7-yl]-trimethylsilane
CID 162494243
2-anthracen-9-yl-1-methylquinolin-1-ium bromide
CID 141313919

Frequently Asked Questions

What is the IUPAC name of 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium?
The IUPAC name of 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium (CID 147549881) is 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium.
What is the SMILES notation for 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium?
The canonical SMILES for 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium is Cc1cc(F)c2c(oc3cc(F)ccc32)c1-c1ccc2ccccc2[n+]1C.
What is the InChIKey of 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium?
The InChIKey is PJWQRIVKCRCCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2NO/c1-13-11-17(25)22-16-9-8-15(24)12-20(16)27-23(22)21(13)19-10-7-14-5-3-4-6-18(14)26(19)2/h3-12H,1-2H3/q+1.
What are the key properties of 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium?
2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium has a molecular weight of 360.38 g/mol, XLogP of 5.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium is sourced from PubChem (CID 147549881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).