4-[[4-[17-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]heptadecyl]-3-hexylphenyl]methyl]aniline

C55H82N2 — CID 22919371

About 4-[[4-[17-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]heptadecyl]-3-hexylphenyl]methyl]aniline

4-[[4-[17-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]heptadecyl]-3-hexylphenyl]methyl]aniline (PubChem CID 22919371) has the molecular formula C55H82N2 and a molecular weight of 771.27 g/mol. Its IUPAC name is 4-[[4-[17-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]heptadecyl]-3-hexylphenyl]methyl]aniline.

Molecular Properties

• Compound Name: 4-[[4-[17-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]heptadecyl]-3-hexylphenyl]methyl]aniline
• PubChem CID: 22919371
• Molecular Formula: C55H82N2
• Molecular Weight: 771.27 g/mol
• Exact Mass: 770.65
• IUPAC Name: 4-[[4-[17-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]heptadecyl]-3-hexylphenyl]methyl]aniline
• SMILES: CCCCCCc1cc(Cc2ccc(N)cc2)ccc1CCCCCCCCCCCCCCCCCc1ccc(Cc2ccc(N)cc2)cc1CCCCCC
• InChI: InChI=1S/C55H82N2/c1-3-5-7-22-28-52-44-48(42-46-32-38-54(56)39-33-46)30-36-50(52)26-24-20-18-16-14-12-10-9-11-13-15-17-19-21-25-27-51-37-31-49(43-47-34-40-55(57)41-35-47)45-53(51)29-23-8-6-4-2/h30-41,44-45H,3-29,42-43,56-57H2,1-2H3
• InChIKey: XEYBQNGIUPFZOX-UHFFFAOYSA-N
• XLogP: 15.91
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 32
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.27
LogP ≤ 5	15.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[17-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]heptadecyl]-3-hexylphenyl]methyl]aniline?

The IUPAC name of 4-[[4-[17-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]heptadecyl]-3-hexylphenyl]methyl]aniline (CID 22919371) is 4-[[4-[17-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]heptadecyl]-3-hexylphenyl]methyl]aniline.

What is the SMILES notation for 4-[[4-[17-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]heptadecyl]-3-hexylphenyl]methyl]aniline?

The canonical SMILES for 4-[[4-[17-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]heptadecyl]-3-hexylphenyl]methyl]aniline is CCCCCCc1cc(Cc2ccc(N)cc2)ccc1CCCCCCCCCCCCCCCCCc1ccc(Cc2ccc(N)cc2)cc1CCCCCC.

What is the InChIKey of 4-[[4-[17-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]heptadecyl]-3-hexylphenyl]methyl]aniline?

The InChIKey is XEYBQNGIUPFZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H82N2/c1-3-5-7-22-28-52-44-48(42-46-32-38-54(56)39-33-46)30-36-50(52)26-24-20-18-16-14-12-10-9-11-13-15-17-19-21-25-27-51-37-31-49(43-47-34-40-55(57)41-35-47)45-53(51)29-23-8-6-4-2/h30-41,44-45H,3-29,42-43,56-57H2,1-2H3.

What are the key properties of 4-[[4-[17-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]heptadecyl]-3-hexylphenyl]methyl]aniline?

4-[[4-[17-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]heptadecyl]-3-hexylphenyl]methyl]aniline has a molecular weight of 771.27 g/mol, XLogP of 15.91, 32 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[17-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]heptadecyl]-3-hexylphenyl]methyl]aniline is sourced from PubChem (CID 22919371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).