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

C52H76N2 — CID 22919815

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

4-[1-[4-[2-[[4-[1-(4-aminophenyl)heptyl]phenyl]methyl]tridecyl]phenyl]heptyl]aniline (PubChem CID 22919815) has the molecular formula C52H76N2 and a molecular weight of 729.19 g/mol. Its IUPAC name is 4-[1-[4-[2-[[4-[1-(4-aminophenyl)heptyl]phenyl]methyl]tridecyl]phenyl]heptyl]aniline.

Molecular Properties

• Compound Name: 4-[1-[4-[2-[[4-[1-(4-aminophenyl)heptyl]phenyl]methyl]tridecyl]phenyl]heptyl]aniline
• PubChem CID: 22919815
• Molecular Formula: C52H76N2
• Molecular Weight: 729.19 g/mol
• Exact Mass: 728.60
• IUPAC Name: 4-[1-[4-[2-[[4-[1-(4-aminophenyl)heptyl]phenyl]methyl]tridecyl]phenyl]heptyl]aniline
• SMILES: CCCCCCCCCCCC(Cc1ccc(C(CCCCCC)c2ccc(N)cc2)cc1)Cc1ccc(C(CCCCCC)c2ccc(N)cc2)cc1
• InChI: InChI=1S/C52H76N2/c1-4-7-10-13-14-15-16-17-18-21-44(40-42-24-28-45(29-25-42)51(22-19-11-8-5-2)47-32-36-49(53)37-33-47)41-43-26-30-46(31-27-43)52(23-20-12-9-6-3)48-34-38-50(54)39-35-48/h24-39,44,51-52H,4-23,40-41,53-54H2,1-3H3
• InChIKey: UBEPGYJVWNOSCQ-UHFFFAOYSA-N
• XLogP: 15.38
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 28
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.19
LogP ≤ 5	15.38
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)heptyl]phenyl]methyl]tridecyl]phenyl]heptyl]aniline?

The IUPAC name of 4-[1-[4-[2-[[4-[1-(4-aminophenyl)heptyl]phenyl]methyl]tridecyl]phenyl]heptyl]aniline (CID 22919815) is 4-[1-[4-[2-[[4-[1-(4-aminophenyl)heptyl]phenyl]methyl]tridecyl]phenyl]heptyl]aniline.

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

The canonical SMILES for 4-[1-[4-[2-[[4-[1-(4-aminophenyl)heptyl]phenyl]methyl]tridecyl]phenyl]heptyl]aniline is CCCCCCCCCCCC(Cc1ccc(C(CCCCCC)c2ccc(N)cc2)cc1)Cc1ccc(C(CCCCCC)c2ccc(N)cc2)cc1.

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

The InChIKey is UBEPGYJVWNOSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H76N2/c1-4-7-10-13-14-15-16-17-18-21-44(40-42-24-28-45(29-25-42)51(22-19-11-8-5-2)47-32-36-49(53)37-33-47)41-43-26-30-46(31-27-43)52(23-20-12-9-6-3)48-34-38-50(54)39-35-48/h24-39,44,51-52H,4-23,40-41,53-54H2,1-3H3.

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

4-[1-[4-[2-[[4-[1-(4-aminophenyl)heptyl]phenyl]methyl]tridecyl]phenyl]heptyl]aniline has a molecular weight of 729.19 g/mol, XLogP of 15.38, 28 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)heptyl]phenyl]methyl]tridecyl]phenyl]heptyl]aniline is sourced from PubChem (CID 22919815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).