FHHXTVUHLLQONZ-UHFFFAOYSA-N

C₂₈H₂₂F₆N₂O₂+2 — CID 129068578

About FHHXTVUHLLQONZ-UHFFFAOYSA-N

FHHXTVUHLLQONZ-UHFFFAOYSA-N (PubChem CID 129068578) has the molecular formula C₂₈H₂₂F₆N₂O₂+2 and a molecular weight of 532.48 g/mol. Its IUPAC name is methyl 3-[[4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: FHHXTVUHLLQONZ-UHFFFAOYSA-N
• PubChem CID: 129068578
• Molecular Formula: C₂₈H₂₂F₆N₂O₂+2
• Molecular Weight: 532.48 g/mol
• Exact Mass: 532.16
• IUPAC Name: methyl 3-[[4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
• SMILES: COC(=O)c1cccc(C[n+]2ccc(-c3cc[n+](Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)cc2)c1
• InChI: InChI=1S/C28H22F6N2O2/c1-38-26(37)23-4-2-3-19(13-23)17-35-9-5-21(6-10-35)22-7-11-36(12-8-22)18-20-14-24(27(29,30)31)16-25(15-20)28(32,33)34/h2-16H,17-18H2,1H3/q+2
• InChIKey: FHHXTVUHLLQONZ-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 34.06 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.48
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of FHHXTVUHLLQONZ-UHFFFAOYSA-N?

The IUPAC name of FHHXTVUHLLQONZ-UHFFFAOYSA-N (CID 129068578) is methyl 3-[[4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate.

What is the SMILES notation for FHHXTVUHLLQONZ-UHFFFAOYSA-N?

The canonical SMILES for FHHXTVUHLLQONZ-UHFFFAOYSA-N is COC(=O)c1cccc(C[n+]2ccc(-c3cc[n+](Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)cc2)c1.

What is the InChIKey of FHHXTVUHLLQONZ-UHFFFAOYSA-N?

The InChIKey is FHHXTVUHLLQONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F6N2O2/c1-38-26(37)23-4-2-3-19(13-23)17-35-9-5-21(6-10-35)22-7-11-36(12-8-22)18-20-14-24(27(29,30)31)16-25(15-20)28(32,33)34/h2-16H,17-18H2,1H3/q+2.

What are the key properties of FHHXTVUHLLQONZ-UHFFFAOYSA-N?

FHHXTVUHLLQONZ-UHFFFAOYSA-N has a molecular weight of 532.48 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for FHHXTVUHLLQONZ-UHFFFAOYSA-N is sourced from PubChem (CID 129068578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 129068578 — identifiers, structure, computed properties (public domain)

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