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

C28H26F2NO2+ — CID 22752907

IUPAC1-[4,4-bis(4-fluorophenyl)butyl]-4-(4-methoxyphenoxy)pyridin-1-ium
SMILESCOc1ccc(Oc2cc[n+](CCCC(c3ccc(F)cc3)c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C28H26F2NO2/c1-32-25-12-14-26(15-13-25)33-27-16-19-31(20-17-27)18-2-3-28(21-4-8-23(29)9-5-21)22-6-10-24(30)11-7-22/h4-17,19-20,28H,2-3,18H2,1H3/q+1
InChIKeyPNIMUGUHSKBTRY-UHFFFAOYSA-N
MW446.52 g/mol
LogP6.67
Rot. Bonds9

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

1-[4,4-bis(4-fluorophenyl)butyl]-4-(4-methoxyphenoxy)pyridin-1-ium (PubChem CID 22752907) 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-(4-methoxyphenoxy)pyridin-1-ium.

Molecular Properties

Compound Name1-[4,4-bis(4-fluorophenyl)butyl]-4-(4-methoxyphenoxy)pyridin-1-ium
PubChem CID22752907
Molecular FormulaC28H26F2NO2+
Molecular Weight446.52 g/mol
Exact Mass446.19
IUPAC Name1-[4,4-bis(4-fluorophenyl)butyl]-4-(4-methoxyphenoxy)pyridin-1-ium
SMILESCOc1ccc(Oc2cc[n+](CCCC(c3ccc(F)cc3)c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C28H26F2NO2/c1-32-25-12-14-26(15-13-25)33-27-16-19-31(20-17-27)18-2-3-28(21-4-8-23(29)9-5-21)22-6-10-24(30)11-7-22/h4-17,19-20,28H,2-3,18H2,1H3/q+1
InChIKeyPNIMUGUHSKBTRY-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

2-(4-fluorophenyl)-2-(4-methoxyphenyl)ethanamine
CID 82023270
[(3R)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium
CID 7714694
[(1S)-1-(4-chlorophenyl)ethyl]-[(3R)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propyl]azanium
CID 2045527
1-methoxy-4-[1-(4-methoxyphenyl)octyl]benzene
CID 10520209
1-methoxy-4-[1-(4-methoxyphenyl)henicosyl]benzene
CID 168813672
1-methoxy-4-[1-(4-methoxyphenyl)heptyl]benzene
CID 57185259
N-[1-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-amine
CID 4298289
1-fluoro-4-[(4-methoxyphenyl)-phenylmethyl]benzene
CID 132919259
difluoromethane;1-fluoro-4-methoxybenzene
CID 157211198
(3S)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propanoate
CID 2038667
[(3R)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propyl]-[(2-fluorophenyl)methyl]azanium
CID 7707372
3-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-3-(4-propan-2-yloxyphenyl)propan-1-amine
CID 5122382

Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis(4-fluorophenyl)butyl]-4-(4-methoxyphenoxy)pyridin-1-ium?
The IUPAC name of 1-[4,4-bis(4-fluorophenyl)butyl]-4-(4-methoxyphenoxy)pyridin-1-ium (CID 22752907) is 1-[4,4-bis(4-fluorophenyl)butyl]-4-(4-methoxyphenoxy)pyridin-1-ium.
What is the SMILES notation for 1-[4,4-bis(4-fluorophenyl)butyl]-4-(4-methoxyphenoxy)pyridin-1-ium?
The canonical SMILES for 1-[4,4-bis(4-fluorophenyl)butyl]-4-(4-methoxyphenoxy)pyridin-1-ium is COc1ccc(Oc2cc[n+](CCCC(c3ccc(F)cc3)c3ccc(F)cc3)cc2)cc1.
What is the InChIKey of 1-[4,4-bis(4-fluorophenyl)butyl]-4-(4-methoxyphenoxy)pyridin-1-ium?
The InChIKey is PNIMUGUHSKBTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2NO2/c1-32-25-12-14-26(15-13-25)33-27-16-19-31(20-17-27)18-2-3-28(21-4-8-23(29)9-5-21)22-6-10-24(30)11-7-22/h4-17,19-20,28H,2-3,18H2,1H3/q+1.
What are the key properties of 1-[4,4-bis(4-fluorophenyl)butyl]-4-(4-methoxyphenoxy)pyridin-1-ium?
1-[4,4-bis(4-fluorophenyl)butyl]-4-(4-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-(4-methoxyphenoxy)pyridin-1-ium is sourced from PubChem (CID 22752907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).