(E)-1-(4-methylphenyl)-3-pyridin-4-ylprop-2-en-1-one;1,2,4-tris(1-hexylpyridin-1-ium-4-yl)-6-(4-methylphenyl)pyridin-1-ium

C60H73N5O+4 — CID 158696886

About (E)-1-(4-methylphenyl)-3-pyridin-4-ylprop-2-en-1-one;1,2,4-tris(1-hexylpyridin-1-ium-4-yl)-6-(4-methylphenyl)pyridin-1-ium

(E)-1-(4-methylphenyl)-3-pyridin-4-ylprop-2-en-1-one;1,2,4-tris(1-hexylpyridin-1-ium-4-yl)-6-(4-methylphenyl)pyridin-1-ium (PubChem CID 158696886) has the molecular formula C60H73N5O+4 and a molecular weight of 880.28 g/mol. Its IUPAC name is (E)-1-(4-methylphenyl)-3-pyridin-4-ylprop-2-en-1-one;1,2,4-tris(1-hexylpyridin-1-ium-4-yl)-6-(4-methylphenyl)pyridin-1-ium.

Molecular Properties

• Compound Name: (E)-1-(4-methylphenyl)-3-pyridin-4-ylprop-2-en-1-one;1,2,4-tris(1-hexylpyridin-1-ium-4-yl)-6-(4-methylphenyl)pyridin-1-ium
• PubChem CID: 158696886
• Molecular Formula: C60H73N5O+4
• Molecular Weight: 880.28 g/mol
• Exact Mass: 879.58
• IUPAC Name: (E)-1-(4-methylphenyl)-3-pyridin-4-ylprop-2-en-1-one;1,2,4-tris(1-hexylpyridin-1-ium-4-yl)-6-(4-methylphenyl)pyridin-1-ium
• SMILES: CCCCCC[n+]1ccc(-c2cc(-c3ccc(C)cc3)[n+](-c3cc[n+](CCCCCC)cc3)c(-c3cc[n+](CCCCCC)cc3)c2)cc1.Cc1ccc(C(=O)/C=C/c2ccncc2)cc1
• InChI: InChI=1S/C45H60N4.C15H13NO/c1-5-8-11-14-27-46-30-21-39(22-31-46)42-36-44(40-19-17-38(4)18-20-40)49(43-25-34-48(35-26-43)29-16-13-10-7-3)45(37-42)41-23-32-47(33-24-41)28-15-12-9-6-2;1-12-2-5-14(6-3-12)15(17)7-4-13-8-10-16-11-9-13/h17-26,30-37H,5-16,27-29H2,1-4H3;2-11H,1H3/q+4;/b;7-4+
• InChIKey: RQVCDYHHNXRGJR-DNLQIICGSA-N
• XLogP: 13.16
• TPSA: 45.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 22
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.28
LogP ≤ 5	13.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methylphenyl)-3-pyridin-4-ylprop-2-en-1-one;1,2,4-tris(1-hexylpyridin-1-ium-4-yl)-6-(4-methylphenyl)pyridin-1-ium?

The IUPAC name of (E)-1-(4-methylphenyl)-3-pyridin-4-ylprop-2-en-1-one;1,2,4-tris(1-hexylpyridin-1-ium-4-yl)-6-(4-methylphenyl)pyridin-1-ium (CID 158696886) is (E)-1-(4-methylphenyl)-3-pyridin-4-ylprop-2-en-1-one;1,2,4-tris(1-hexylpyridin-1-ium-4-yl)-6-(4-methylphenyl)pyridin-1-ium.

What is the SMILES notation for (E)-1-(4-methylphenyl)-3-pyridin-4-ylprop-2-en-1-one;1,2,4-tris(1-hexylpyridin-1-ium-4-yl)-6-(4-methylphenyl)pyridin-1-ium?

The canonical SMILES for (E)-1-(4-methylphenyl)-3-pyridin-4-ylprop-2-en-1-one;1,2,4-tris(1-hexylpyridin-1-ium-4-yl)-6-(4-methylphenyl)pyridin-1-ium is CCCCCC[n+]1ccc(-c2cc(-c3ccc(C)cc3)[n+](-c3cc[n+](CCCCCC)cc3)c(-c3cc[n+](CCCCCC)cc3)c2)cc1.Cc1ccc(C(=O)/C=C/c2ccncc2)cc1.

What is the InChIKey of (E)-1-(4-methylphenyl)-3-pyridin-4-ylprop-2-en-1-one;1,2,4-tris(1-hexylpyridin-1-ium-4-yl)-6-(4-methylphenyl)pyridin-1-ium?

The InChIKey is RQVCDYHHNXRGJR-DNLQIICGSA-N. The full InChI is InChI=1S/C45H60N4.C15H13NO/c1-5-8-11-14-27-46-30-21-39(22-31-46)42-36-44(40-19-17-38(4)18-20-40)49(43-25-34-48(35-26-43)29-16-13-10-7-3)45(37-42)41-23-32-47(33-24-41)28-15-12-9-6-2;1-12-2-5-14(6-3-12)15(17)7-4-13-8-10-16-11-9-13/h17-26,30-37H,5-16,27-29H2,1-4H3;2-11H,1H3/q+4;/b;7-4+.

What are the key properties of (E)-1-(4-methylphenyl)-3-pyridin-4-ylprop-2-en-1-one;1,2,4-tris(1-hexylpyridin-1-ium-4-yl)-6-(4-methylphenyl)pyridin-1-ium?

(E)-1-(4-methylphenyl)-3-pyridin-4-ylprop-2-en-1-one;1,2,4-tris(1-hexylpyridin-1-ium-4-yl)-6-(4-methylphenyl)pyridin-1-ium has a molecular weight of 880.28 g/mol, XLogP of 13.16, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(4-methylphenyl)-3-pyridin-4-ylprop-2-en-1-one;1,2,4-tris(1-hexylpyridin-1-ium-4-yl)-6-(4-methylphenyl)pyridin-1-ium is sourced from PubChem (CID 158696886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).