1-[(4-methylphenyl)methyl]-4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium

C26H23F3N2+2 — CID 129061303

IUPAC1-[(4-methylphenyl)methyl]-4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
SMILESCc1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc(C(F)(F)F)cc4)cc3)cc2)cc1
InChIInChI=1S/C26H23F3N2/c1-20-2-4-21(5-3-20)18-30-14-10-23(11-15-30)24-12-16-31(17-13-24)19-22-6-8-25(9-7-22)26(27,28)29/h2-17H,18-19H2,1H3/q+2
InChIKeyGNQKGYNLABRWNZ-UHFFFAOYSA-N
MW420.48 g/mol
LogP5.35
Rot. Bonds5

About 1-[(4-methylphenyl)methyl]-4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium

1-[(4-methylphenyl)methyl]-4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium (PubChem CID 129061303) has the molecular formula C26H23F3N2+2 and a molecular weight of 420.48 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
PubChem CID129061303
Molecular FormulaC26H23F3N2+2
Molecular Weight420.48 g/mol
Exact Mass420.18
IUPAC Name1-[(4-methylphenyl)methyl]-4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
SMILESCc1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc(C(F)(F)F)cc4)cc3)cc2)cc1
InChIInChI=1S/C26H23F3N2/c1-20-2-4-21(5-3-20)18-30-14-10-23(11-15-30)24-12-16-31(17-13-24)19-22-6-8-25(9-7-22)26(27,28)29/h2-17H,18-19H2,1H3/q+2
InChIKeyGNQKGYNLABRWNZ-UHFFFAOYSA-N
XLogP5.35
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.48
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-[(4-methylphenyl)methyl]-4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The IUPAC name of 1-[(4-methylphenyl)methyl]-4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium (CID 129061303) is 1-[(4-methylphenyl)methyl]-4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium is Cc1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc(C(F)(F)F)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The InChIKey is GNQKGYNLABRWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2/c1-20-2-4-21(5-3-20)18-30-14-10-23(11-15-30)24-12-16-31(17-13-24)19-22-6-8-25(9-7-22)26(27,28)29/h2-17H,18-19H2,1H3/q+2.
What are the key properties of 1-[(4-methylphenyl)methyl]-4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium?
1-[(4-methylphenyl)methyl]-4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium has a molecular weight of 420.48 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium is sourced from PubChem (CID 129061303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).