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

C59H90N2 — CID 22919630

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

4-[1-[4-[2-[[4-[1-(4-aminophenyl)dodecyl]phenyl]methyl]decyl]phenyl]dodecyl]aniline (PubChem CID 22919630) has the molecular formula C59H90N2 and a molecular weight of 827.38 g/mol. Its IUPAC name is 4-[1-[4-[2-[[4-[1-(4-aminophenyl)dodecyl]phenyl]methyl]decyl]phenyl]dodecyl]aniline.

Molecular Properties

• Compound Name: 4-[1-[4-[2-[[4-[1-(4-aminophenyl)dodecyl]phenyl]methyl]decyl]phenyl]dodecyl]aniline
• PubChem CID: 22919630
• Molecular Formula: C59H90N2
• Molecular Weight: 827.38 g/mol
• Exact Mass: 826.71
• IUPAC Name: 4-[1-[4-[2-[[4-[1-(4-aminophenyl)dodecyl]phenyl]methyl]decyl]phenyl]dodecyl]aniline
• SMILES: CCCCCCCCCCCC(c1ccc(N)cc1)c1ccc(CC(CCCCCCCC)Cc2ccc(C(CCCCCCCCCCC)c3ccc(N)cc3)cc2)cc1
• InChI: InChI=1S/C59H90N2/c1-4-7-10-13-16-18-20-23-26-29-58(54-39-43-56(60)44-40-54)52-35-31-49(32-36-52)47-51(28-25-22-15-12-9-6-3)48-50-33-37-53(38-34-50)59(55-41-45-57(61)46-42-55)30-27-24-21-19-17-14-11-8-5-2/h31-46,51,58-59H,4-30,47-48,60-61H2,1-3H3
• InChIKey: FOFZBGYBSPBLDZ-UHFFFAOYSA-N
• XLogP: 18.11
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 35
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.38
LogP ≤ 5	18.11
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)dodecyl]phenyl]methyl]decyl]phenyl]dodecyl]aniline?

The IUPAC name of 4-[1-[4-[2-[[4-[1-(4-aminophenyl)dodecyl]phenyl]methyl]decyl]phenyl]dodecyl]aniline (CID 22919630) is 4-[1-[4-[2-[[4-[1-(4-aminophenyl)dodecyl]phenyl]methyl]decyl]phenyl]dodecyl]aniline.

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

The canonical SMILES for 4-[1-[4-[2-[[4-[1-(4-aminophenyl)dodecyl]phenyl]methyl]decyl]phenyl]dodecyl]aniline is CCCCCCCCCCCC(c1ccc(N)cc1)c1ccc(CC(CCCCCCCC)Cc2ccc(C(CCCCCCCCCCC)c3ccc(N)cc3)cc2)cc1.

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

The InChIKey is FOFZBGYBSPBLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H90N2/c1-4-7-10-13-16-18-20-23-26-29-58(54-39-43-56(60)44-40-54)52-35-31-49(32-36-52)47-51(28-25-22-15-12-9-6-3)48-50-33-37-53(38-34-50)59(55-41-45-57(61)46-42-55)30-27-24-21-19-17-14-11-8-5-2/h31-46,51,58-59H,4-30,47-48,60-61H2,1-3H3.

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

4-[1-[4-[2-[[4-[1-(4-aminophenyl)dodecyl]phenyl]methyl]decyl]phenyl]dodecyl]aniline has a molecular weight of 827.38 g/mol, XLogP of 18.11, 35 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)dodecyl]phenyl]methyl]decyl]phenyl]dodecyl]aniline is sourced from PubChem (CID 22919630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).