1-(2-methylphenyl)-4-[1-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium

C37H33F3N4O+4 — CID 122470901

IUPAC1-(2-methylphenyl)-4-[1-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium
SMILESCc1ccccc1-[n+]1ccc(-c2cc[n+](CCC[n+]3ccc(-c4cc[n+](-c5ccccc5OC(F)(F)F)cc4)cc3)cc2)cc1
InChIInChI=1S/C37H33F3N4O/c1-29-7-2-3-8-34(29)43-25-15-32(16-26-43)30-11-21-41(22-12-30)19-6-20-42-23-13-31(14-24-42)33-17-27-44(28-18-33)35-9-4-5-10-36(35)45-37(38,39)40/h2-5,7-18,21-28H,6,19-20H2,1H3/q+4
InChIKeyKTXYQZNRBHPQQZ-UHFFFAOYSA-N
MW606.69 g/mol
LogP6.45
Rot. Bonds9

About 1-(2-methylphenyl)-4-[1-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium

1-(2-methylphenyl)-4-[1-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium (PubChem CID 122470901) has the molecular formula C37H33F3N4O+4 and a molecular weight of 606.69 g/mol. Its IUPAC name is 1-(2-methylphenyl)-4-[1-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-(2-methylphenyl)-4-[1-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium
PubChem CID122470901
Molecular FormulaC37H33F3N4O+4
Molecular Weight606.69 g/mol
Exact Mass606.26
IUPAC Name1-(2-methylphenyl)-4-[1-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium
SMILESCc1ccccc1-[n+]1ccc(-c2cc[n+](CCC[n+]3ccc(-c4cc[n+](-c5ccccc5OC(F)(F)F)cc4)cc3)cc2)cc1
InChIInChI=1S/C37H33F3N4O/c1-29-7-2-3-8-34(29)43-25-15-32(16-26-43)30-11-21-41(22-12-30)19-6-20-42-23-13-31(14-24-42)33-17-27-44(28-18-33)35-9-4-5-10-36(35)45-37(38,39)40/h2-5,7-18,21-28H,6,19-20H2,1H3/q+4
InChIKeyKTXYQZNRBHPQQZ-UHFFFAOYSA-N
XLogP6.45
TPSA24.75 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.69
LogP ≤ 56.45
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-methylphenyl)-4-[1-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The IUPAC name of 1-(2-methylphenyl)-4-[1-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium (CID 122470901) is 1-(2-methylphenyl)-4-[1-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium.
What is the SMILES notation for 1-(2-methylphenyl)-4-[1-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The canonical SMILES for 1-(2-methylphenyl)-4-[1-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium is Cc1ccccc1-[n+]1ccc(-c2cc[n+](CCC[n+]3ccc(-c4cc[n+](-c5ccccc5OC(F)(F)F)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-(2-methylphenyl)-4-[1-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The InChIKey is KTXYQZNRBHPQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F3N4O/c1-29-7-2-3-8-34(29)43-25-15-32(16-26-43)30-11-21-41(22-12-30)19-6-20-42-23-13-31(14-24-42)33-17-27-44(28-18-33)35-9-4-5-10-36(35)45-37(38,39)40/h2-5,7-18,21-28H,6,19-20H2,1H3/q+4.
What are the key properties of 1-(2-methylphenyl)-4-[1-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium?
1-(2-methylphenyl)-4-[1-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium has a molecular weight of 606.69 g/mol, XLogP of 6.45, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-4-[1-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium is sourced from PubChem (CID 122470901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).