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

C26H23F3N2O+2 — CID 122471092

IUPAC1-(2-propan-2-ylphenyl)-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium
SMILESCC(C)c1ccccc1-[n+]1ccc(-c2cc[n+](-c3ccccc3OC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H23F3N2O/c1-19(2)22-7-3-4-8-23(22)30-15-11-20(12-16-30)21-13-17-31(18-14-21)24-9-5-6-10-25(24)32-26(27,28)29/h3-19H,1-2H3/q+2
InChIKeyZUEBKMUUURACAI-UHFFFAOYSA-N
MW436.48 g/mol
LogP5.93
Rot. Bonds5

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

1-(2-propan-2-ylphenyl)-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium (PubChem CID 122471092) has the molecular formula C26H23F3N2O+2 and a molecular weight of 436.48 g/mol. Its IUPAC name is 1-(2-propan-2-ylphenyl)-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-(2-propan-2-ylphenyl)-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium
PubChem CID122471092
Molecular FormulaC26H23F3N2O+2
Molecular Weight436.48 g/mol
Exact Mass436.18
IUPAC Name1-(2-propan-2-ylphenyl)-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium
SMILESCC(C)c1ccccc1-[n+]1ccc(-c2cc[n+](-c3ccccc3OC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H23F3N2O/c1-19(2)22-7-3-4-8-23(22)30-15-11-20(12-16-30)21-13-17-31(18-14-21)24-9-5-6-10-25(24)32-26(27,28)29/h3-19H,1-2H3/q+2
InChIKeyZUEBKMUUURACAI-UHFFFAOYSA-N
XLogP5.93
TPSA16.99 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.48
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-propan-2-ylphenyl)-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The IUPAC name of 1-(2-propan-2-ylphenyl)-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium (CID 122471092) is 1-(2-propan-2-ylphenyl)-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium.
What is the SMILES notation for 1-(2-propan-2-ylphenyl)-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The canonical SMILES for 1-(2-propan-2-ylphenyl)-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium is CC(C)c1ccccc1-[n+]1ccc(-c2cc[n+](-c3ccccc3OC(F)(F)F)cc2)cc1.
What is the InChIKey of 1-(2-propan-2-ylphenyl)-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The InChIKey is ZUEBKMUUURACAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O/c1-19(2)22-7-3-4-8-23(22)30-15-11-20(12-16-30)21-13-17-31(18-14-21)24-9-5-6-10-25(24)32-26(27,28)29/h3-19H,1-2H3/q+2.
What are the key properties of 1-(2-propan-2-ylphenyl)-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium?
1-(2-propan-2-ylphenyl)-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium has a molecular weight of 436.48 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-ylphenyl)-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium is sourced from PubChem (CID 122471092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).