4-[1-[4-[2-[[4-[1-(4-aminophenyl)nonyl]phenyl]methyl]dodecyl]phenyl]nonyl]aniline

C55H82N2 — CID 22919067

About 4-[1-[4-[2-[[4-[1-(4-aminophenyl)nonyl]phenyl]methyl]dodecyl]phenyl]nonyl]aniline

4-[1-[4-[2-[[4-[1-(4-aminophenyl)nonyl]phenyl]methyl]dodecyl]phenyl]nonyl]aniline (PubChem CID 22919067) has the molecular formula C55H82N2 and a molecular weight of 771.27 g/mol. Its IUPAC name is 4-[1-[4-[2-[[4-[1-(4-aminophenyl)nonyl]phenyl]methyl]dodecyl]phenyl]nonyl]aniline.

Molecular Properties

• Compound Name: 4-[1-[4-[2-[[4-[1-(4-aminophenyl)nonyl]phenyl]methyl]dodecyl]phenyl]nonyl]aniline
• PubChem CID: 22919067
• Molecular Formula: C55H82N2
• Molecular Weight: 771.27 g/mol
• Exact Mass: 770.65
• IUPAC Name: 4-[1-[4-[2-[[4-[1-(4-aminophenyl)nonyl]phenyl]methyl]dodecyl]phenyl]nonyl]aniline
• SMILES: CCCCCCCCCCC(Cc1ccc(C(CCCCCCCC)c2ccc(N)cc2)cc1)Cc1ccc(C(CCCCCCCC)c2ccc(N)cc2)cc1
• InChI: InChI=1S/C55H82N2/c1-4-7-10-13-16-17-18-21-24-47(43-45-27-31-48(32-28-45)54(25-22-19-14-11-8-5-2)50-35-39-52(56)40-36-50)44-46-29-33-49(34-30-46)55(26-23-20-15-12-9-6-3)51-37-41-53(57)42-38-51/h27-42,47,54-55H,4-26,43-44,56-57H2,1-3H3
• InChIKey: MDWIFWJYAFGWRQ-UHFFFAOYSA-N
• XLogP: 16.55
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 31
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.27
LogP ≤ 5	16.55
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)nonyl]phenyl]methyl]dodecyl]phenyl]nonyl]aniline?

The IUPAC name of 4-[1-[4-[2-[[4-[1-(4-aminophenyl)nonyl]phenyl]methyl]dodecyl]phenyl]nonyl]aniline (CID 22919067) is 4-[1-[4-[2-[[4-[1-(4-aminophenyl)nonyl]phenyl]methyl]dodecyl]phenyl]nonyl]aniline.

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

The canonical SMILES for 4-[1-[4-[2-[[4-[1-(4-aminophenyl)nonyl]phenyl]methyl]dodecyl]phenyl]nonyl]aniline is CCCCCCCCCCC(Cc1ccc(C(CCCCCCCC)c2ccc(N)cc2)cc1)Cc1ccc(C(CCCCCCCC)c2ccc(N)cc2)cc1.

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

The InChIKey is MDWIFWJYAFGWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H82N2/c1-4-7-10-13-16-17-18-21-24-47(43-45-27-31-48(32-28-45)54(25-22-19-14-11-8-5-2)50-35-39-52(56)40-36-50)44-46-29-33-49(34-30-46)55(26-23-20-15-12-9-6-3)51-37-41-53(57)42-38-51/h27-42,47,54-55H,4-26,43-44,56-57H2,1-3H3.

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

4-[1-[4-[2-[[4-[1-(4-aminophenyl)nonyl]phenyl]methyl]dodecyl]phenyl]nonyl]aniline has a molecular weight of 771.27 g/mol, XLogP of 16.55, 31 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)nonyl]phenyl]methyl]dodecyl]phenyl]nonyl]aniline is sourced from PubChem (CID 22919067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).