4-[1-[4-[18-[4-[1-(4-aminophenyl)hexyl]phenyl]octadecyl]phenyl]hexyl]aniline

C54H80N2 — CID 22919132

About 4-[1-[4-[18-[4-[1-(4-aminophenyl)hexyl]phenyl]octadecyl]phenyl]hexyl]aniline

4-[1-[4-[18-[4-[1-(4-aminophenyl)hexyl]phenyl]octadecyl]phenyl]hexyl]aniline (PubChem CID 22919132) has the molecular formula C54H80N2 and a molecular weight of 757.25 g/mol. Its IUPAC name is 4-[1-[4-[18-[4-[1-(4-aminophenyl)hexyl]phenyl]octadecyl]phenyl]hexyl]aniline.

Molecular Properties

• Compound Name: 4-[1-[4-[18-[4-[1-(4-aminophenyl)hexyl]phenyl]octadecyl]phenyl]hexyl]aniline
• PubChem CID: 22919132
• Molecular Formula: C54H80N2
• Molecular Weight: 757.25 g/mol
• Exact Mass: 756.63
• IUPAC Name: 4-[1-[4-[18-[4-[1-(4-aminophenyl)hexyl]phenyl]octadecyl]phenyl]hexyl]aniline
• SMILES: CCCCCC(c1ccc(N)cc1)c1ccc(CCCCCCCCCCCCCCCCCCc2ccc(C(CCCCC)c3ccc(N)cc3)cc2)cc1
• InChI: InChI=1S/C54H80N2/c1-3-5-21-27-53(49-37-41-51(55)42-38-49)47-33-29-45(30-34-47)25-23-19-17-15-13-11-9-7-8-10-12-14-16-18-20-24-26-46-31-35-48(36-32-46)54(28-22-6-4-2)50-39-43-52(56)44-40-50/h29-44,53-54H,3-28,55-56H2,1-2H3
• InChIKey: LDGIULUYGXYUBI-UHFFFAOYSA-N
• XLogP: 16.30
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 31
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.25
LogP ≤ 5	16.30
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-[18-[4-[1-(4-aminophenyl)hexyl]phenyl]octadecyl]phenyl]hexyl]aniline?

The IUPAC name of 4-[1-[4-[18-[4-[1-(4-aminophenyl)hexyl]phenyl]octadecyl]phenyl]hexyl]aniline (CID 22919132) is 4-[1-[4-[18-[4-[1-(4-aminophenyl)hexyl]phenyl]octadecyl]phenyl]hexyl]aniline.

What is the SMILES notation for 4-[1-[4-[18-[4-[1-(4-aminophenyl)hexyl]phenyl]octadecyl]phenyl]hexyl]aniline?

The canonical SMILES for 4-[1-[4-[18-[4-[1-(4-aminophenyl)hexyl]phenyl]octadecyl]phenyl]hexyl]aniline is CCCCCC(c1ccc(N)cc1)c1ccc(CCCCCCCCCCCCCCCCCCc2ccc(C(CCCCC)c3ccc(N)cc3)cc2)cc1.

What is the InChIKey of 4-[1-[4-[18-[4-[1-(4-aminophenyl)hexyl]phenyl]octadecyl]phenyl]hexyl]aniline?

The InChIKey is LDGIULUYGXYUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H80N2/c1-3-5-21-27-53(49-37-41-51(55)42-38-49)47-33-29-45(30-34-47)25-23-19-17-15-13-11-9-7-8-10-12-14-16-18-20-24-26-46-31-35-48(36-32-46)54(28-22-6-4-2)50-39-43-52(56)44-40-50/h29-44,53-54H,3-28,55-56H2,1-2H3.

What are the key properties of 4-[1-[4-[18-[4-[1-(4-aminophenyl)hexyl]phenyl]octadecyl]phenyl]hexyl]aniline?

4-[1-[4-[18-[4-[1-(4-aminophenyl)hexyl]phenyl]octadecyl]phenyl]hexyl]aniline has a molecular weight of 757.25 g/mol, XLogP of 16.30, 31 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-[18-[4-[1-(4-aminophenyl)hexyl]phenyl]octadecyl]phenyl]hexyl]aniline is sourced from PubChem (CID 22919132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).