1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-methoxyphenoxy)pyridin-1-ium

C28H26F2NO2+ — CID 22752900

IUPAC1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-methoxyphenoxy)pyridin-1-ium
SMILESCOc1ccccc1Oc1cc[n+](CCCC(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H26F2NO2/c1-32-27-6-2-3-7-28(27)33-25-16-19-31(20-17-25)18-4-5-26(21-8-12-23(29)13-9-21)22-10-14-24(30)15-11-22/h2-3,6-17,19-20,26H,4-5,18H2,1H3/q+1
InChIKeyVBXPNMUHNUJUEB-UHFFFAOYSA-N
MW446.52 g/mol
LogP6.67
Rot. Bonds9

About 1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-methoxyphenoxy)pyridin-1-ium

1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-methoxyphenoxy)pyridin-1-ium (PubChem CID 22752900) has the molecular formula C28H26F2NO2+ and a molecular weight of 446.52 g/mol. Its IUPAC name is 1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-methoxyphenoxy)pyridin-1-ium.

Molecular Properties

Compound Name1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-methoxyphenoxy)pyridin-1-ium
PubChem CID22752900
Molecular FormulaC28H26F2NO2+
Molecular Weight446.52 g/mol
Exact Mass446.19
IUPAC Name1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-methoxyphenoxy)pyridin-1-ium
SMILESCOc1ccccc1Oc1cc[n+](CCCC(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H26F2NO2/c1-32-27-6-2-3-7-28(27)33-25-16-19-31(20-17-25)18-4-5-26(21-8-12-23(29)13-9-21)22-10-14-24(30)15-11-22/h2-3,6-17,19-20,26H,4-5,18H2,1H3/q+1
InChIKeyVBXPNMUHNUJUEB-UHFFFAOYSA-N
XLogP6.67
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 56.67
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

4-(2-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-phenylethyl)pyridine
CID 127928
CT 1730; GR 259653X
CID 89809670
4-[2-[3,4-Bis(difluoromethoxy)phenyl]-2-[4-[(4-fluorophenoxy)methyl]phenyl]ethyl]-1-oxidopyridin-1-ium
CID 44282725
2-(Cyclopentyloxy)-4-[alpha-(4-pyridylmethyl)benzyl]anisole
CID 9885877
4-[(S)-2-(3-Cyclopentyloxy-4-methoxy-phenyl)-2-phenyl-ethyl]-pyridine
CID 10407016
4-[2-(3-Cyclopentyloxy-4-methoxy-phenyl)-2-(4-fluoro-phenyl)-ethyl]-pyridine
CID 19959346
3-[2-(3-Cyclopentyloxy-4-methoxy-phenyl)-2-phenyl-ethyl]-pyridine
CID 19959348
4-[2-(3-Cyclopentyloxy-4-methoxy-phenyl)-2-(4-methoxy-phenyl)-ethyl]-pyridine
CID 19959383
2-(2-Fluoro-6-methoxyphenoxy)-3-(piperidin-4-yl)pyridine
CID 44131466
4-[(R)-1-(3-Cyclopentyloxy-4-methoxy-phenyl)-2-pyridin-4-yl-ethyl]-phenol
CID 44281910
4-[2-(3-Cyclopentyloxy-4-methoxy-phenyl)-2-(2-methoxy-phenyl)-ethyl]-pyridine
CID 44282073
4-[(R)-2-(3-cyclopentyloxy-4-methoxy-phenyl)-2-pyridin-4-yl-ethyl]-pyridine
CID 44282464

Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-methoxyphenoxy)pyridin-1-ium?
The IUPAC name of 1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-methoxyphenoxy)pyridin-1-ium (CID 22752900) is 1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-methoxyphenoxy)pyridin-1-ium.
What is the SMILES notation for 1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-methoxyphenoxy)pyridin-1-ium?
The canonical SMILES for 1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-methoxyphenoxy)pyridin-1-ium is COc1ccccc1Oc1cc[n+](CCCC(c2ccc(F)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of 1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-methoxyphenoxy)pyridin-1-ium?
The InChIKey is VBXPNMUHNUJUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2NO2/c1-32-27-6-2-3-7-28(27)33-25-16-19-31(20-17-25)18-4-5-26(21-8-12-23(29)13-9-21)22-10-14-24(30)15-11-22/h2-3,6-17,19-20,26H,4-5,18H2,1H3/q+1.
What are the key properties of 1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-methoxyphenoxy)pyridin-1-ium?
1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-methoxyphenoxy)pyridin-1-ium has a molecular weight of 446.52 g/mol, XLogP of 6.67, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-methoxyphenoxy)pyridin-1-ium is sourced from PubChem (CID 22752900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).