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

C53H78N2 — CID 22921112

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

4-[1-[4-[2-[4-[1-(4-aminophenyl)dodecyl]phenyl]pentyl]phenyl]dodecyl]aniline (PubChem CID 22921112) has the molecular formula C53H78N2 and a molecular weight of 743.22 g/mol. Its IUPAC name is 4-[1-[4-[2-[4-[1-(4-aminophenyl)dodecyl]phenyl]pentyl]phenyl]dodecyl]aniline.

Molecular Properties

• Compound Name: 4-[1-[4-[2-[4-[1-(4-aminophenyl)dodecyl]phenyl]pentyl]phenyl]dodecyl]aniline
• PubChem CID: 22921112
• Molecular Formula: C53H78N2
• Molecular Weight: 743.22 g/mol
• Exact Mass: 742.62
• IUPAC Name: 4-[1-[4-[2-[4-[1-(4-aminophenyl)dodecyl]phenyl]pentyl]phenyl]dodecyl]aniline
• SMILES: CCCCCCCCCCCC(c1ccc(N)cc1)c1ccc(CC(CCC)c2ccc(C(CCCCCCCCCCC)c3ccc(N)cc3)cc2)cc1
• InChI: InChI=1S/C53H78N2/c1-4-7-9-11-13-15-17-19-21-24-52(47-34-38-50(54)39-35-47)45-28-26-43(27-29-45)42-49(23-6-3)44-30-32-46(33-31-44)53(48-36-40-51(55)41-37-48)25-22-20-18-16-14-12-10-8-5-2/h26-41,49,52-53H,4-25,42,54-55H2,1-3H3
• InChIKey: WELXVWSQBVDVQA-UHFFFAOYSA-N
• XLogP: 16.08
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 29
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.22
LogP ≤ 5	16.08
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]pentyl]phenyl]dodecyl]aniline?

The IUPAC name of 4-[1-[4-[2-[4-[1-(4-aminophenyl)dodecyl]phenyl]pentyl]phenyl]dodecyl]aniline (CID 22921112) is 4-[1-[4-[2-[4-[1-(4-aminophenyl)dodecyl]phenyl]pentyl]phenyl]dodecyl]aniline.

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

The canonical SMILES for 4-[1-[4-[2-[4-[1-(4-aminophenyl)dodecyl]phenyl]pentyl]phenyl]dodecyl]aniline is CCCCCCCCCCCC(c1ccc(N)cc1)c1ccc(CC(CCC)c2ccc(C(CCCCCCCCCCC)c3ccc(N)cc3)cc2)cc1.

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

The InChIKey is WELXVWSQBVDVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H78N2/c1-4-7-9-11-13-15-17-19-21-24-52(47-34-38-50(54)39-35-47)45-28-26-43(27-29-45)42-49(23-6-3)44-30-32-46(33-31-44)53(48-36-40-51(55)41-37-48)25-22-20-18-16-14-12-10-8-5-2/h26-41,49,52-53H,4-25,42,54-55H2,1-3H3.

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

4-[1-[4-[2-[4-[1-(4-aminophenyl)dodecyl]phenyl]pentyl]phenyl]dodecyl]aniline has a molecular weight of 743.22 g/mol, XLogP of 16.08, 29 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]pentyl]phenyl]dodecyl]aniline is sourced from PubChem (CID 22921112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).