4-[1-[4-[2-[[4-[1-(4-aminophenyl)tridecyl]phenyl]methyl]heptyl]phenyl]tridecyl]aniline

C58H88N2 — CID 22920012

About 4-[1-[4-[2-[[4-[1-(4-aminophenyl)tridecyl]phenyl]methyl]heptyl]phenyl]tridecyl]aniline

4-[1-[4-[2-[[4-[1-(4-aminophenyl)tridecyl]phenyl]methyl]heptyl]phenyl]tridecyl]aniline (PubChem CID 22920012) has the molecular formula C58H88N2 and a molecular weight of 813.36 g/mol. Its IUPAC name is 4-[1-[4-[2-[[4-[1-(4-aminophenyl)tridecyl]phenyl]methyl]heptyl]phenyl]tridecyl]aniline.

Molecular Properties

• Compound Name: 4-[1-[4-[2-[[4-[1-(4-aminophenyl)tridecyl]phenyl]methyl]heptyl]phenyl]tridecyl]aniline
• PubChem CID: 22920012
• Molecular Formula: C58H88N2
• Molecular Weight: 813.36 g/mol
• Exact Mass: 812.69
• IUPAC Name: 4-[1-[4-[2-[[4-[1-(4-aminophenyl)tridecyl]phenyl]methyl]heptyl]phenyl]tridecyl]aniline
• SMILES: CCCCCCCCCCCCC(c1ccc(N)cc1)c1ccc(CC(CCCCC)Cc2ccc(C(CCCCCCCCCCCC)c3ccc(N)cc3)cc2)cc1
• InChI: InChI=1S/C58H88N2/c1-4-7-10-12-14-16-18-20-22-25-28-57(53-38-42-55(59)43-39-53)51-34-30-48(31-35-51)46-50(27-24-9-6-3)47-49-32-36-52(37-33-49)58(54-40-44-56(60)45-41-54)29-26-23-21-19-17-15-13-11-8-5-2/h30-45,50,57-58H,4-29,46-47,59-60H2,1-3H3
• InChIKey: CHZOZBAHEFSWEH-UHFFFAOYSA-N
• XLogP: 17.72
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 34
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.36
LogP ≤ 5	17.72
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)tridecyl]phenyl]methyl]heptyl]phenyl]tridecyl]aniline?

The IUPAC name of 4-[1-[4-[2-[[4-[1-(4-aminophenyl)tridecyl]phenyl]methyl]heptyl]phenyl]tridecyl]aniline (CID 22920012) is 4-[1-[4-[2-[[4-[1-(4-aminophenyl)tridecyl]phenyl]methyl]heptyl]phenyl]tridecyl]aniline.

What is the SMILES notation for 4-[1-[4-[2-[[4-[1-(4-aminophenyl)tridecyl]phenyl]methyl]heptyl]phenyl]tridecyl]aniline?

The canonical SMILES for 4-[1-[4-[2-[[4-[1-(4-aminophenyl)tridecyl]phenyl]methyl]heptyl]phenyl]tridecyl]aniline is CCCCCCCCCCCCC(c1ccc(N)cc1)c1ccc(CC(CCCCC)Cc2ccc(C(CCCCCCCCCCCC)c3ccc(N)cc3)cc2)cc1.

What is the InChIKey of 4-[1-[4-[2-[[4-[1-(4-aminophenyl)tridecyl]phenyl]methyl]heptyl]phenyl]tridecyl]aniline?

The InChIKey is CHZOZBAHEFSWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H88N2/c1-4-7-10-12-14-16-18-20-22-25-28-57(53-38-42-55(59)43-39-53)51-34-30-48(31-35-51)46-50(27-24-9-6-3)47-49-32-36-52(37-33-49)58(54-40-44-56(60)45-41-54)29-26-23-21-19-17-15-13-11-8-5-2/h30-45,50,57-58H,4-29,46-47,59-60H2,1-3H3.

What are the key properties of 4-[1-[4-[2-[[4-[1-(4-aminophenyl)tridecyl]phenyl]methyl]heptyl]phenyl]tridecyl]aniline?

4-[1-[4-[2-[[4-[1-(4-aminophenyl)tridecyl]phenyl]methyl]heptyl]phenyl]tridecyl]aniline has a molecular weight of 813.36 g/mol, XLogP of 17.72, 34 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)tridecyl]phenyl]methyl]heptyl]phenyl]tridecyl]aniline is sourced from PubChem (CID 22920012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).