4-[[4-[13-[4-[(4-amino-2-heptylphenyl)methyl]phenyl]tridecyl]phenyl]methyl]-3-heptylaniline

C53H78N2 — CID 22920005

About 4-[[4-[13-[4-[(4-amino-2-heptylphenyl)methyl]phenyl]tridecyl]phenyl]methyl]-3-heptylaniline

4-[[4-[13-[4-[(4-amino-2-heptylphenyl)methyl]phenyl]tridecyl]phenyl]methyl]-3-heptylaniline (PubChem CID 22920005) has the molecular formula C53H78N2 and a molecular weight of 743.22 g/mol. Its IUPAC name is 4-[[4-[13-[4-[(4-amino-2-heptylphenyl)methyl]phenyl]tridecyl]phenyl]methyl]-3-heptylaniline.

Molecular Properties

• Compound Name: 4-[[4-[13-[4-[(4-amino-2-heptylphenyl)methyl]phenyl]tridecyl]phenyl]methyl]-3-heptylaniline
• PubChem CID: 22920005
• Molecular Formula: C53H78N2
• Molecular Weight: 743.22 g/mol
• Exact Mass: 742.62
• IUPAC Name: 4-[[4-[13-[4-[(4-amino-2-heptylphenyl)methyl]phenyl]tridecyl]phenyl]methyl]-3-heptylaniline
• SMILES: CCCCCCCc1cc(N)ccc1Cc1ccc(CCCCCCCCCCCCCc2ccc(Cc3ccc(N)cc3CCCCCCC)cc2)cc1
• InChI: InChI=1S/C53H78N2/c1-3-5-7-16-22-26-48-42-52(54)38-36-50(48)40-46-32-28-44(29-33-46)24-20-18-14-12-10-9-11-13-15-19-21-25-45-30-34-47(35-31-45)41-51-37-39-53(55)43-49(51)27-23-17-8-6-4-2/h28-39,42-43H,3-27,40-41,54-55H2,1-2H3
• InChIKey: WLUHUQKXZVXLKV-UHFFFAOYSA-N
• XLogP: 15.13
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 30
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.22
LogP ≤ 5	15.13
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-[[4-[13-[4-[(4-amino-2-heptylphenyl)methyl]phenyl]tridecyl]phenyl]methyl]-3-heptylaniline?

The IUPAC name of 4-[[4-[13-[4-[(4-amino-2-heptylphenyl)methyl]phenyl]tridecyl]phenyl]methyl]-3-heptylaniline (CID 22920005) is 4-[[4-[13-[4-[(4-amino-2-heptylphenyl)methyl]phenyl]tridecyl]phenyl]methyl]-3-heptylaniline.

What is the SMILES notation for 4-[[4-[13-[4-[(4-amino-2-heptylphenyl)methyl]phenyl]tridecyl]phenyl]methyl]-3-heptylaniline?

The canonical SMILES for 4-[[4-[13-[4-[(4-amino-2-heptylphenyl)methyl]phenyl]tridecyl]phenyl]methyl]-3-heptylaniline is CCCCCCCc1cc(N)ccc1Cc1ccc(CCCCCCCCCCCCCc2ccc(Cc3ccc(N)cc3CCCCCCC)cc2)cc1.

What is the InChIKey of 4-[[4-[13-[4-[(4-amino-2-heptylphenyl)methyl]phenyl]tridecyl]phenyl]methyl]-3-heptylaniline?

The InChIKey is WLUHUQKXZVXLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H78N2/c1-3-5-7-16-22-26-48-42-52(54)38-36-50(48)40-46-32-28-44(29-33-46)24-20-18-14-12-10-9-11-13-15-19-21-25-45-30-34-47(35-31-45)41-51-37-39-53(55)43-49(51)27-23-17-8-6-4-2/h28-39,42-43H,3-27,40-41,54-55H2,1-2H3.

What are the key properties of 4-[[4-[13-[4-[(4-amino-2-heptylphenyl)methyl]phenyl]tridecyl]phenyl]methyl]-3-heptylaniline?

4-[[4-[13-[4-[(4-amino-2-heptylphenyl)methyl]phenyl]tridecyl]phenyl]methyl]-3-heptylaniline has a molecular weight of 743.22 g/mol, XLogP of 15.13, 30 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[13-[4-[(4-amino-2-heptylphenyl)methyl]phenyl]tridecyl]phenyl]methyl]-3-heptylaniline is sourced from PubChem (CID 22920005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).