4-[1-[4-[18-[4-[1-(4-amino-2-methylphenyl)tridecyl]phenyl]octadecyl]phenyl]tridecyl]-3-methylaniline

C70H112N2 — CID 22920035

About 4-[1-[4-[18-[4-[1-(4-amino-2-methylphenyl)tridecyl]phenyl]octadecyl]phenyl]tridecyl]-3-methylaniline

4-[1-[4-[18-[4-[1-(4-amino-2-methylphenyl)tridecyl]phenyl]octadecyl]phenyl]tridecyl]-3-methylaniline (PubChem CID 22920035) has the molecular formula C70H112N2 and a molecular weight of 981.68 g/mol. Its IUPAC name is 4-[1-[4-[18-[4-[1-(4-amino-2-methylphenyl)tridecyl]phenyl]octadecyl]phenyl]tridecyl]-3-methylaniline.

Molecular Properties

• Compound Name: 4-[1-[4-[18-[4-[1-(4-amino-2-methylphenyl)tridecyl]phenyl]octadecyl]phenyl]tridecyl]-3-methylaniline
• PubChem CID: 22920035
• Molecular Formula: C70H112N2
• Molecular Weight: 981.68 g/mol
• Exact Mass: 980.88
• IUPAC Name: 4-[1-[4-[18-[4-[1-(4-amino-2-methylphenyl)tridecyl]phenyl]octadecyl]phenyl]tridecyl]-3-methylaniline
• SMILES: CCCCCCCCCCCCC(c1ccc(CCCCCCCCCCCCCCCCCCc2ccc(C(CCCCCCCCCCCC)c3ccc(N)cc3C)cc2)cc1)c1ccc(N)cc1C
• InChI: InChI=1S/C70H112N2/c1-5-7-9-11-13-15-27-31-35-39-43-69(67-55-53-65(71)57-59(67)3)63-49-45-61(46-50-63)41-37-33-29-25-23-21-19-17-18-20-22-24-26-30-34-38-42-62-47-51-64(52-48-62)70(68-56-54-66(72)58-60(68)4)44-40-36-32-28-16-14-12-10-8-6-2/h45-58,69-70H,5-44,71-72H2,1-4H3
• InChIKey: GZXKYIYUBHTMJP-UHFFFAOYSA-N
• XLogP: 22.38
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 45
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.68
LogP ≤ 5	22.38
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-[18-[4-[1-(4-amino-2-methylphenyl)tridecyl]phenyl]octadecyl]phenyl]tridecyl]-3-methylaniline?

The IUPAC name of 4-[1-[4-[18-[4-[1-(4-amino-2-methylphenyl)tridecyl]phenyl]octadecyl]phenyl]tridecyl]-3-methylaniline (CID 22920035) is 4-[1-[4-[18-[4-[1-(4-amino-2-methylphenyl)tridecyl]phenyl]octadecyl]phenyl]tridecyl]-3-methylaniline.

What is the SMILES notation for 4-[1-[4-[18-[4-[1-(4-amino-2-methylphenyl)tridecyl]phenyl]octadecyl]phenyl]tridecyl]-3-methylaniline?

The canonical SMILES for 4-[1-[4-[18-[4-[1-(4-amino-2-methylphenyl)tridecyl]phenyl]octadecyl]phenyl]tridecyl]-3-methylaniline is CCCCCCCCCCCCC(c1ccc(CCCCCCCCCCCCCCCCCCc2ccc(C(CCCCCCCCCCCC)c3ccc(N)cc3C)cc2)cc1)c1ccc(N)cc1C.

What is the InChIKey of 4-[1-[4-[18-[4-[1-(4-amino-2-methylphenyl)tridecyl]phenyl]octadecyl]phenyl]tridecyl]-3-methylaniline?

The InChIKey is GZXKYIYUBHTMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H112N2/c1-5-7-9-11-13-15-27-31-35-39-43-69(67-55-53-65(71)57-59(67)3)63-49-45-61(46-50-63)41-37-33-29-25-23-21-19-17-18-20-22-24-26-30-34-38-42-62-47-51-64(52-48-62)70(68-56-54-66(72)58-60(68)4)44-40-36-32-28-16-14-12-10-8-6-2/h45-58,69-70H,5-44,71-72H2,1-4H3.

What are the key properties of 4-[1-[4-[18-[4-[1-(4-amino-2-methylphenyl)tridecyl]phenyl]octadecyl]phenyl]tridecyl]-3-methylaniline?

4-[1-[4-[18-[4-[1-(4-amino-2-methylphenyl)tridecyl]phenyl]octadecyl]phenyl]tridecyl]-3-methylaniline has a molecular weight of 981.68 g/mol, XLogP of 22.38, 45 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-[18-[4-[1-(4-amino-2-methylphenyl)tridecyl]phenyl]octadecyl]phenyl]tridecyl]-3-methylaniline is sourced from PubChem (CID 22920035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).