(2E,4Z)-3-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]-N-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]hexa-2,4-dien-1-imine

C₃₈H₃₃F₆N₄O₂+3 — CID 122484721

About (2E,4Z)-3-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]-N-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]hexa-2,4-dien-1-imine

(2E,4Z)-3-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]-N-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]hexa-2,4-dien-1-imine (PubChem CID 122484721) has the molecular formula C₃₈H₃₃F₆N₄O₂+3 and a molecular weight of 691.70 g/mol. Its IUPAC name is (2E,4Z)-3-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]-N-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]hexa-2,4-dien-1-imine.

Molecular Properties

• Compound Name: (2E,4Z)-3-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]-N-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]hexa-2,4-dien-1-imine
• PubChem CID: 122484721
• Molecular Formula: C₃₈H₃₃F₆N₄O₂+3
• Molecular Weight: 691.70 g/mol
• Exact Mass: 691.25
• IUPAC Name: (2E,4Z)-3-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]-N-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]hexa-2,4-dien-1-imine
• SMILES: C/C=C\C(=C/C=N/CCC[n+]1ccc(-c2cc[n+](-c3ccccc3OC(F)(F)F)cc2)cc1)c1cc[n+](-c2ccccc2OC(F)(F)F)cc1
• InChI: InChI=1S/C38H33F6N4O2/c1-2-8-29(31-16-25-47(26-17-31)33-9-3-5-11-35(33)49-37(39,40)41)13-21-45-20-7-22-46-23-14-30(15-24-46)32-18-27-48(28-19-32)34-10-4-6-12-36(34)50-38(42,43)44/h2-6,8-19,21,23-28H,7,20,22H2,1H3/q+3/b8-2-,29-13+,45-21+
• InChIKey: QQTNBQLHFJKGCX-OYKBBXJTSA-N
• XLogP: 8.11
• TPSA: 42.46 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.70
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-3-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]-N-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]hexa-2,4-dien-1-imine?

The IUPAC name of (2E,4Z)-3-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]-N-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]hexa-2,4-dien-1-imine (CID 122484721) is (2E,4Z)-3-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]-N-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]hexa-2,4-dien-1-imine.

What is the SMILES notation for (2E,4Z)-3-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]-N-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]hexa-2,4-dien-1-imine?

The canonical SMILES for (2E,4Z)-3-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]-N-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]hexa-2,4-dien-1-imine is C/C=C\C(=C/C=N/CCC[n+]1ccc(-c2cc[n+](-c3ccccc3OC(F)(F)F)cc2)cc1)c1cc[n+](-c2ccccc2OC(F)(F)F)cc1.

What is the InChIKey of (2E,4Z)-3-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]-N-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]hexa-2,4-dien-1-imine?

The InChIKey is QQTNBQLHFJKGCX-OYKBBXJTSA-N. The full InChI is InChI=1S/C38H33F6N4O2/c1-2-8-29(31-16-25-47(26-17-31)33-9-3-5-11-35(33)49-37(39,40)41)13-21-45-20-7-22-46-23-14-30(15-24-46)32-18-27-48(28-19-32)34-10-4-6-12-36(34)50-38(42,43)44/h2-6,8-19,21,23-28H,7,20,22H2,1H3/q+3/b8-2-,29-13+,45-21+.

What are the key properties of (2E,4Z)-3-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]-N-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]hexa-2,4-dien-1-imine?

(2E,4Z)-3-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]-N-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]hexa-2,4-dien-1-imine has a molecular weight of 691.70 g/mol, XLogP of 8.11, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4Z)-3-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]-N-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]hexa-2,4-dien-1-imine is sourced from PubChem (CID 122484721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122484721 — identifiers, structure, computed properties (public domain)

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