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

C37H33F3N4O+4 — CID 122470900

IUPAC1-(4-methylphenyl)-4-[1-[3-[4-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium
SMILESCc1ccc(-[n+]2ccc(-c3cc[n+](CCC[n+]4ccc(-c5cc[n+](-c6ccc(OC(F)(F)F)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C37H33F3N4O/c1-29-3-5-34(6-4-29)43-25-15-32(16-26-43)30-11-21-41(22-12-30)19-2-20-42-23-13-31(14-24-42)33-17-27-44(28-18-33)35-7-9-36(10-8-35)45-37(38,39)40/h3-18,21-28H,2,19-20H2,1H3/q+4
InChIKeyTVSPKKVJZZUBER-UHFFFAOYSA-N
MW606.69 g/mol
LogP6.45
Rot. Bonds9

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

1-(4-methylphenyl)-4-[1-[3-[4-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium (PubChem CID 122470900) has the molecular formula C37H33F3N4O+4 and a molecular weight of 606.69 g/mol. Its IUPAC name is 1-(4-methylphenyl)-4-[1-[3-[4-[1-[4-(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-(4-methylphenyl)-4-[1-[3-[4-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium
PubChem CID122470900
Molecular FormulaC37H33F3N4O+4
Molecular Weight606.69 g/mol
Exact Mass606.26
IUPAC Name1-(4-methylphenyl)-4-[1-[3-[4-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium
SMILESCc1ccc(-[n+]2ccc(-c3cc[n+](CCC[n+]4ccc(-c5cc[n+](-c6ccc(OC(F)(F)F)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C37H33F3N4O/c1-29-3-5-34(6-4-29)43-25-15-32(16-26-43)30-11-21-41(22-12-30)19-2-20-42-23-13-31(14-24-42)33-17-27-44(28-18-33)35-7-9-36(10-8-35)45-37(38,39)40/h3-18,21-28H,2,19-20H2,1H3/q+4
InChIKeyTVSPKKVJZZUBER-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-(4-methylphenyl)-4-[1-[3-[4-[1-[4-(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-(4-methylphenyl)-4-[1-[3-[4-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium (CID 122470900) is 1-(4-methylphenyl)-4-[1-[3-[4-[1-[4-(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-(4-methylphenyl)-4-[1-[3-[4-[1-[4-(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-(4-methylphenyl)-4-[1-[3-[4-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium is Cc1ccc(-[n+]2ccc(-c3cc[n+](CCC[n+]4ccc(-c5cc[n+](-c6ccc(OC(F)(F)F)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-4-[1-[3-[4-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The InChIKey is TVSPKKVJZZUBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F3N4O/c1-29-3-5-34(6-4-29)43-25-15-32(16-26-43)30-11-21-41(22-12-30)19-2-20-42-23-13-31(14-24-42)33-17-27-44(28-18-33)35-7-9-36(10-8-35)45-37(38,39)40/h3-18,21-28H,2,19-20H2,1H3/q+4.
What are the key properties of 1-(4-methylphenyl)-4-[1-[3-[4-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium?
1-(4-methylphenyl)-4-[1-[3-[4-[1-[4-(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-(4-methylphenyl)-4-[1-[3-[4-[1-[4-(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 122470900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).