4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]hexyl]phenyl]undecyl]-3-methylaniline

C54H80N2 — CID 22919040

About 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]hexyl]phenyl]undecyl]-3-methylaniline

4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]hexyl]phenyl]undecyl]-3-methylaniline (PubChem CID 22919040) has the molecular formula C54H80N2 and a molecular weight of 757.25 g/mol. Its IUPAC name is 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]hexyl]phenyl]undecyl]-3-methylaniline.

Molecular Properties

• Compound Name: 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]hexyl]phenyl]undecyl]-3-methylaniline
• PubChem CID: 22919040
• Molecular Formula: C54H80N2
• Molecular Weight: 757.25 g/mol
• Exact Mass: 756.63
• IUPAC Name: 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]hexyl]phenyl]undecyl]-3-methylaniline
• SMILES: CCCCCCCCCCC(c1ccc(C(CCCCC)c2ccc(C(CCCCCCCCCC)c3ccc(N)cc3C)cc2)cc1)c1ccc(N)cc1C
• InChI: InChI=1S/C54H80N2/c1-6-9-12-14-16-18-20-23-26-53(50-38-36-48(55)40-42(50)4)46-32-28-44(29-33-46)52(25-22-11-8-3)45-30-34-47(35-31-45)54(51-39-37-49(56)41-43(51)5)27-24-21-19-17-15-13-10-7-2/h28-41,52-54H,6-27,55-56H2,1-5H3
• InChIKey: GTHHZFNNORFWME-UHFFFAOYSA-N
• XLogP: 16.51
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 28
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.25
LogP ≤ 5	16.51
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-[1-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]hexyl]phenyl]undecyl]-3-methylaniline?

The IUPAC name of 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]hexyl]phenyl]undecyl]-3-methylaniline (CID 22919040) is 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]hexyl]phenyl]undecyl]-3-methylaniline.

What is the SMILES notation for 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]hexyl]phenyl]undecyl]-3-methylaniline?

The canonical SMILES for 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]hexyl]phenyl]undecyl]-3-methylaniline is CCCCCCCCCCC(c1ccc(C(CCCCC)c2ccc(C(CCCCCCCCCC)c3ccc(N)cc3C)cc2)cc1)c1ccc(N)cc1C.

What is the InChIKey of 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]hexyl]phenyl]undecyl]-3-methylaniline?

The InChIKey is GTHHZFNNORFWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H80N2/c1-6-9-12-14-16-18-20-23-26-53(50-38-36-48(55)40-42(50)4)46-32-28-44(29-33-46)52(25-22-11-8-3)45-30-34-47(35-31-45)54(51-39-37-49(56)41-43(51)5)27-24-21-19-17-15-13-10-7-2/h28-41,52-54H,6-27,55-56H2,1-5H3.

What are the key properties of 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]hexyl]phenyl]undecyl]-3-methylaniline?

4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]hexyl]phenyl]undecyl]-3-methylaniline has a molecular weight of 757.25 g/mol, XLogP of 16.51, 28 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]hexyl]phenyl]undecyl]-3-methylaniline is sourced from PubChem (CID 22919040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).