1-(2-methoxyphenyl)-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium

C24H19F3N2O2+2 — CID 122471067

IUPAC1-(2-methoxyphenyl)-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium
SMILESCOc1ccccc1-[n+]1ccc(-c2cc[n+](-c3ccccc3OC(F)(F)F)cc2)cc1
InChIInChI=1S/C24H19F3N2O2/c1-30-22-8-4-2-6-20(22)28-14-10-18(11-15-28)19-12-16-29(17-13-19)21-7-3-5-9-23(21)31-24(25,26)27/h2-17H,1H3/q+2
InChIKeyMKAFPKOBYHSLCF-UHFFFAOYSA-N
MW424.42 g/mol
LogP4.81
Rot. Bonds5

About 1-(2-methoxyphenyl)-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium

1-(2-methoxyphenyl)-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium (PubChem CID 122471067) has the molecular formula C24H19F3N2O2+2 and a molecular weight of 424.42 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium
PubChem CID122471067
Molecular FormulaC24H19F3N2O2+2
Molecular Weight424.42 g/mol
Exact Mass424.14
IUPAC Name1-(2-methoxyphenyl)-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium
SMILESCOc1ccccc1-[n+]1ccc(-c2cc[n+](-c3ccccc3OC(F)(F)F)cc2)cc1
InChIInChI=1S/C24H19F3N2O2/c1-30-22-8-4-2-6-20(22)28-14-10-18(11-15-28)19-12-16-29(17-13-19)21-7-3-5-9-23(21)31-24(25,26)27/h2-17H,1H3/q+2
InChIKeyMKAFPKOBYHSLCF-UHFFFAOYSA-N
XLogP4.81
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 54.81
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The IUPAC name of 1-(2-methoxyphenyl)-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium (CID 122471067) is 1-(2-methoxyphenyl)-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium.
What is the SMILES notation for 1-(2-methoxyphenyl)-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The canonical SMILES for 1-(2-methoxyphenyl)-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium is COc1ccccc1-[n+]1ccc(-c2cc[n+](-c3ccccc3OC(F)(F)F)cc2)cc1.
What is the InChIKey of 1-(2-methoxyphenyl)-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The InChIKey is MKAFPKOBYHSLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O2/c1-30-22-8-4-2-6-20(22)28-14-10-18(11-15-28)19-12-16-29(17-13-19)21-7-3-5-9-23(21)31-24(25,26)27/h2-17H,1H3/q+2.
What are the key properties of 1-(2-methoxyphenyl)-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium?
1-(2-methoxyphenyl)-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium has a molecular weight of 424.42 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium is sourced from PubChem (CID 122471067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).