4-[1-[4-[2-[4-[1-(4-aminophenyl)heptyl]phenyl]octyl]phenyl]heptyl]aniline

C46H64N2 — CID 22919719

About 4-[1-[4-[2-[4-[1-(4-aminophenyl)heptyl]phenyl]octyl]phenyl]heptyl]aniline

4-[1-[4-[2-[4-[1-(4-aminophenyl)heptyl]phenyl]octyl]phenyl]heptyl]aniline (PubChem CID 22919719) has the molecular formula C46H64N2 and a molecular weight of 645.03 g/mol. Its IUPAC name is 4-[1-[4-[2-[4-[1-(4-aminophenyl)heptyl]phenyl]octyl]phenyl]heptyl]aniline.

Molecular Properties

• Compound Name: 4-[1-[4-[2-[4-[1-(4-aminophenyl)heptyl]phenyl]octyl]phenyl]heptyl]aniline
• PubChem CID: 22919719
• Molecular Formula: C46H64N2
• Molecular Weight: 645.03 g/mol
• Exact Mass: 644.51
• IUPAC Name: 4-[1-[4-[2-[4-[1-(4-aminophenyl)heptyl]phenyl]octyl]phenyl]heptyl]aniline
• SMILES: CCCCCCC(Cc1ccc(C(CCCCCC)c2ccc(N)cc2)cc1)c1ccc(C(CCCCCC)c2ccc(N)cc2)cc1
• InChI: InChI=1S/C46H64N2/c1-4-7-10-13-16-42(37-23-25-39(26-24-37)46(18-15-12-9-6-3)41-29-33-44(48)34-30-41)35-36-19-21-38(22-20-36)45(17-14-11-8-5-2)40-27-31-43(47)32-28-40/h19-34,42,45-46H,4-18,35,47-48H2,1-3H3
• InChIKey: QXRBQUCDEKUWKS-UHFFFAOYSA-N
• XLogP: 13.35
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 22
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.03
LogP ≤ 5	13.35
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)heptyl]phenyl]octyl]phenyl]heptyl]aniline?

The IUPAC name of 4-[1-[4-[2-[4-[1-(4-aminophenyl)heptyl]phenyl]octyl]phenyl]heptyl]aniline (CID 22919719) is 4-[1-[4-[2-[4-[1-(4-aminophenyl)heptyl]phenyl]octyl]phenyl]heptyl]aniline.

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

The canonical SMILES for 4-[1-[4-[2-[4-[1-(4-aminophenyl)heptyl]phenyl]octyl]phenyl]heptyl]aniline is CCCCCCC(Cc1ccc(C(CCCCCC)c2ccc(N)cc2)cc1)c1ccc(C(CCCCCC)c2ccc(N)cc2)cc1.

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

The InChIKey is QXRBQUCDEKUWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H64N2/c1-4-7-10-13-16-42(37-23-25-39(26-24-37)46(18-15-12-9-6-3)41-29-33-44(48)34-30-41)35-36-19-21-38(22-20-36)45(17-14-11-8-5-2)40-27-31-43(47)32-28-40/h19-34,42,45-46H,4-18,35,47-48H2,1-3H3.

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

4-[1-[4-[2-[4-[1-(4-aminophenyl)heptyl]phenyl]octyl]phenyl]heptyl]aniline has a molecular weight of 645.03 g/mol, XLogP of 13.35, 22 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)heptyl]phenyl]octyl]phenyl]heptyl]aniline is sourced from PubChem (CID 22919719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).