4-[(1E,3E,5E)-6-[4-[2-[2-[2-(2-(131I)iodoethoxy)ethoxy]ethoxy]ethoxy]phenyl]hexa-1,3,5-trienyl]-N-methyl(131I)aniline

C27H34INO4 — CID 11649856

About 4-[(1E,3E,5E)-6-[4-[2-[2-[2-(2-(131I)iodoethoxy)ethoxy]ethoxy]ethoxy]phenyl]hexa-1,3,5-trienyl]-N-methyl(131I)aniline

4-[(1E,3E,5E)-6-[4-[2-[2-[2-(2-(131I)iodoethoxy)ethoxy]ethoxy]ethoxy]phenyl]hexa-1,3,5-trienyl]-N-methyl(131I)aniline (PubChem CID 11649856) has the molecular formula C27H34INO4 and a molecular weight of 567.48 g/mol. Its IUPAC name is 4-[(1E,3E,5E)-6-[4-[2-[2-[2-(2-(131I)iodoethoxy)ethoxy]ethoxy]ethoxy]phenyl]hexa-1,3,5-trienyl]-N-methyl(131I)aniline.

Molecular Properties

• Compound Name: 4-[(1E,3E,5E)-6-[4-[2-[2-[2-(2-(131I)iodoethoxy)ethoxy]ethoxy]ethoxy]phenyl]hexa-1,3,5-trienyl]-N-methyl(131I)aniline
• PubChem CID: 11649856
• Molecular Formula: C27H34INO4
• Molecular Weight: 567.48 g/mol
• Exact Mass: 567.15
• IUPAC Name: 4-[(1E,3E,5E)-6-[4-[2-[2-[2-(2-(131I)iodoethoxy)ethoxy]ethoxy]ethoxy]phenyl]hexa-1,3,5-trienyl]-N-methyl(131I)aniline
• SMILES: CNc1ccc(/C=C/C=C/C=C/c2ccc(OCCOCCOCCOCC[131I])cc2)cc1
• InChI: InChI=1S/C27H34INO4/c1-29-26-12-8-24(9-13-26)6-4-2-3-5-7-25-10-14-27(15-11-25)33-23-22-32-21-20-31-19-18-30-17-16-28/h2-15,29H,16-23H2,1H3/b3-2+,6-4+,7-5+/i28+4
• InChIKey: SWLWGRQADZAIJZ-RLAHTXLBSA-N
• XLogP: 5.87
• TPSA: 48.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.48
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E,5E)-6-[4-[2-[2-[2-(2-(131I)iodoethoxy)ethoxy]ethoxy]ethoxy]phenyl]hexa-1,3,5-trienyl]-N-methyl(131I)aniline?

The IUPAC name of 4-[(1E,3E,5E)-6-[4-[2-[2-[2-(2-(131I)iodoethoxy)ethoxy]ethoxy]ethoxy]phenyl]hexa-1,3,5-trienyl]-N-methyl(131I)aniline (CID 11649856) is 4-[(1E,3E,5E)-6-[4-[2-[2-[2-(2-(131I)iodoethoxy)ethoxy]ethoxy]ethoxy]phenyl]hexa-1,3,5-trienyl]-N-methyl(131I)aniline.

What is the SMILES notation for 4-[(1E,3E,5E)-6-[4-[2-[2-[2-(2-(131I)iodoethoxy)ethoxy]ethoxy]ethoxy]phenyl]hexa-1,3,5-trienyl]-N-methyl(131I)aniline?

The canonical SMILES for 4-[(1E,3E,5E)-6-[4-[2-[2-[2-(2-(131I)iodoethoxy)ethoxy]ethoxy]ethoxy]phenyl]hexa-1,3,5-trienyl]-N-methyl(131I)aniline is CNc1ccc(/C=C/C=C/C=C/c2ccc(OCCOCCOCCOCC[131I])cc2)cc1.

What is the InChIKey of 4-[(1E,3E,5E)-6-[4-[2-[2-[2-(2-(131I)iodoethoxy)ethoxy]ethoxy]ethoxy]phenyl]hexa-1,3,5-trienyl]-N-methyl(131I)aniline?

The InChIKey is SWLWGRQADZAIJZ-RLAHTXLBSA-N. The full InChI is InChI=1S/C27H34INO4/c1-29-26-12-8-24(9-13-26)6-4-2-3-5-7-25-10-14-27(15-11-25)33-23-22-32-21-20-31-19-18-30-17-16-28/h2-15,29H,16-23H2,1H3/b3-2+,6-4+,7-5+/i28+4.

What are the key properties of 4-[(1E,3E,5E)-6-[4-[2-[2-[2-(2-(131I)iodoethoxy)ethoxy]ethoxy]ethoxy]phenyl]hexa-1,3,5-trienyl]-N-methyl(131I)aniline?

4-[(1E,3E,5E)-6-[4-[2-[2-[2-(2-(131I)iodoethoxy)ethoxy]ethoxy]ethoxy]phenyl]hexa-1,3,5-trienyl]-N-methyl(131I)aniline has a molecular weight of 567.48 g/mol, XLogP of 5.87, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1E,3E,5E)-6-[4-[2-[2-[2-(2-(131I)iodoethoxy)ethoxy]ethoxy]ethoxy]phenyl]hexa-1,3,5-trienyl]-N-methyl(131I)aniline is sourced from PubChem (CID 11649856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).