3-[4-[(1E,3E,5E)-6-[4-(dibutylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]propyl-triethylazanium

C34H53N3+2 — CID 25195392

About 3-[4-[(1E,3E,5E)-6-[4-(dibutylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]propyl-triethylazanium

3-[4-[(1E,3E,5E)-6-[4-(dibutylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]propyl-triethylazanium (PubChem CID 25195392) has the molecular formula C34H53N3+2 and a molecular weight of 503.82 g/mol. Its IUPAC name is 3-[4-[(1E,3E,5E)-6-[4-(dibutylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]propyl-triethylazanium.

Molecular Properties

• Compound Name: 3-[4-[(1E,3E,5E)-6-[4-(dibutylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]propyl-triethylazanium
• PubChem CID: 25195392
• Molecular Formula: C34H53N3+2
• Molecular Weight: 503.82 g/mol
• Exact Mass: 503.42
• IUPAC Name: 3-[4-[(1E,3E,5E)-6-[4-(dibutylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]propyl-triethylazanium
• SMILES: CCCCN(CCCC)c1ccc(/C=C/C=C/C=C/c2cc[n+](CCC[N+](CC)(CC)CC)cc2)cc1
• InChI: InChI=1S/C34H53N3/c1-6-11-27-36(28-12-7-2)34-22-20-32(21-23-34)18-15-13-14-16-19-33-24-29-35(30-25-33)26-17-31-37(8-3,9-4)10-5/h13-16,18-25,29-30H,6-12,17,26-28,31H2,1-5H3/q+2
• InChIKey: JGVVSBSPWPPLRS-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 7.12 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.82
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1E,3E,5E)-6-[4-(dibutylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]propyl-triethylazanium?

The IUPAC name of 3-[4-[(1E,3E,5E)-6-[4-(dibutylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]propyl-triethylazanium (CID 25195392) is 3-[4-[(1E,3E,5E)-6-[4-(dibutylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]propyl-triethylazanium.

What is the SMILES notation for 3-[4-[(1E,3E,5E)-6-[4-(dibutylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]propyl-triethylazanium?

The canonical SMILES for 3-[4-[(1E,3E,5E)-6-[4-(dibutylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]propyl-triethylazanium is CCCCN(CCCC)c1ccc(/C=C/C=C/C=C/c2cc[n+](CCC[N+](CC)(CC)CC)cc2)cc1.

What is the InChIKey of 3-[4-[(1E,3E,5E)-6-[4-(dibutylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]propyl-triethylazanium?

The InChIKey is JGVVSBSPWPPLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53N3/c1-6-11-27-36(28-12-7-2)34-22-20-32(21-23-34)18-15-13-14-16-19-33-24-29-35(30-25-33)26-17-31-37(8-3,9-4)10-5/h13-16,18-25,29-30H,6-12,17,26-28,31H2,1-5H3/q+2.

What are the key properties of 3-[4-[(1E,3E,5E)-6-[4-(dibutylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]propyl-triethylazanium?

3-[4-[(1E,3E,5E)-6-[4-(dibutylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]propyl-triethylazanium has a molecular weight of 503.82 g/mol, XLogP of 7.93, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(1E,3E,5E)-6-[4-(dibutylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]propyl-triethylazanium is sourced from PubChem (CID 25195392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).