4-[1-[4-[2-[4-[1-(4-aminophenyl)undecyl]phenyl]propyl]phenyl]undecyl]aniline

C49H70N2 — CID 22919758

About 4-[1-[4-[2-[4-[1-(4-aminophenyl)undecyl]phenyl]propyl]phenyl]undecyl]aniline

4-[1-[4-[2-[4-[1-(4-aminophenyl)undecyl]phenyl]propyl]phenyl]undecyl]aniline (PubChem CID 22919758) has the molecular formula C49H70N2 and a molecular weight of 687.11 g/mol. Its IUPAC name is 4-[1-[4-[2-[4-[1-(4-aminophenyl)undecyl]phenyl]propyl]phenyl]undecyl]aniline.

Molecular Properties

• Compound Name: 4-[1-[4-[2-[4-[1-(4-aminophenyl)undecyl]phenyl]propyl]phenyl]undecyl]aniline
• PubChem CID: 22919758
• Molecular Formula: C49H70N2
• Molecular Weight: 687.11 g/mol
• Exact Mass: 686.55
• IUPAC Name: 4-[1-[4-[2-[4-[1-(4-aminophenyl)undecyl]phenyl]propyl]phenyl]undecyl]aniline
• SMILES: CCCCCCCCCCC(c1ccc(N)cc1)c1ccc(CC(C)c2ccc(C(CCCCCCCCCC)c3ccc(N)cc3)cc2)cc1
• InChI: InChI=1S/C49H70N2/c1-4-6-8-10-12-14-16-18-20-48(44-30-34-46(50)35-31-44)42-24-22-40(23-25-42)38-39(3)41-26-28-43(29-27-41)49(45-32-36-47(51)37-33-45)21-19-17-15-13-11-9-7-5-2/h22-37,39,48-49H,4-21,38,50-51H2,1-3H3
• InChIKey: VWCLFQKXLNTBHE-UHFFFAOYSA-N
• XLogP: 14.52
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 25
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.11
LogP ≤ 5	14.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[2-[4-[1-(4-aminophenyl)undecyl]phenyl]propyl]phenyl]undecyl]aniline?

The IUPAC name of 4-[1-[4-[2-[4-[1-(4-aminophenyl)undecyl]phenyl]propyl]phenyl]undecyl]aniline (CID 22919758) is 4-[1-[4-[2-[4-[1-(4-aminophenyl)undecyl]phenyl]propyl]phenyl]undecyl]aniline.

What is the SMILES notation for 4-[1-[4-[2-[4-[1-(4-aminophenyl)undecyl]phenyl]propyl]phenyl]undecyl]aniline?

The canonical SMILES for 4-[1-[4-[2-[4-[1-(4-aminophenyl)undecyl]phenyl]propyl]phenyl]undecyl]aniline is CCCCCCCCCCC(c1ccc(N)cc1)c1ccc(CC(C)c2ccc(C(CCCCCCCCCC)c3ccc(N)cc3)cc2)cc1.

What is the InChIKey of 4-[1-[4-[2-[4-[1-(4-aminophenyl)undecyl]phenyl]propyl]phenyl]undecyl]aniline?

The InChIKey is VWCLFQKXLNTBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H70N2/c1-4-6-8-10-12-14-16-18-20-48(44-30-34-46(50)35-31-44)42-24-22-40(23-25-42)38-39(3)41-26-28-43(29-27-41)49(45-32-36-47(51)37-33-45)21-19-17-15-13-11-9-7-5-2/h22-37,39,48-49H,4-21,38,50-51H2,1-3H3.

What are the key properties of 4-[1-[4-[2-[4-[1-(4-aminophenyl)undecyl]phenyl]propyl]phenyl]undecyl]aniline?

4-[1-[4-[2-[4-[1-(4-aminophenyl)undecyl]phenyl]propyl]phenyl]undecyl]aniline has a molecular weight of 687.11 g/mol, XLogP of 14.52, 25 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-[2-[4-[1-(4-aminophenyl)undecyl]phenyl]propyl]phenyl]undecyl]aniline is sourced from PubChem (CID 22919758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).