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

C62H96N2 — CID 22920981

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

4-[1-[4-[18-[4-[1-(4-amino-2-methylphenyl)nonyl]phenyl]octadecyl]phenyl]nonyl]-3-methylaniline (PubChem CID 22920981) has the molecular formula C62H96N2 and a molecular weight of 869.46 g/mol. Its IUPAC name is 4-[1-[4-[18-[4-[1-(4-amino-2-methylphenyl)nonyl]phenyl]octadecyl]phenyl]nonyl]-3-methylaniline.

Molecular Properties

• Compound Name: 4-[1-[4-[18-[4-[1-(4-amino-2-methylphenyl)nonyl]phenyl]octadecyl]phenyl]nonyl]-3-methylaniline
• PubChem CID: 22920981
• Molecular Formula: C62H96N2
• Molecular Weight: 869.46 g/mol
• Exact Mass: 868.76
• IUPAC Name: 4-[1-[4-[18-[4-[1-(4-amino-2-methylphenyl)nonyl]phenyl]octadecyl]phenyl]nonyl]-3-methylaniline
• SMILES: CCCCCCCCC(c1ccc(CCCCCCCCCCCCCCCCCCc2ccc(C(CCCCCCCC)c3ccc(N)cc3C)cc2)cc1)c1ccc(N)cc1C
• InChI: InChI=1S/C62H96N2/c1-5-7-9-11-27-31-35-61(59-47-45-57(63)49-51(59)3)55-41-37-53(38-42-55)33-29-25-23-21-19-17-15-13-14-16-18-20-22-24-26-30-34-54-39-43-56(44-40-54)62(36-32-28-12-10-8-6-2)60-48-46-58(64)50-52(60)4/h37-50,61-62H,5-36,63-64H2,1-4H3
• InChIKey: VHNBDJAVXJMKKI-UHFFFAOYSA-N
• XLogP: 19.26
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 37
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.46
LogP ≤ 5	19.26
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)nonyl]phenyl]octadecyl]phenyl]nonyl]-3-methylaniline?

The IUPAC name of 4-[1-[4-[18-[4-[1-(4-amino-2-methylphenyl)nonyl]phenyl]octadecyl]phenyl]nonyl]-3-methylaniline (CID 22920981) is 4-[1-[4-[18-[4-[1-(4-amino-2-methylphenyl)nonyl]phenyl]octadecyl]phenyl]nonyl]-3-methylaniline.

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

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

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

The InChIKey is VHNBDJAVXJMKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H96N2/c1-5-7-9-11-27-31-35-61(59-47-45-57(63)49-51(59)3)55-41-37-53(38-42-55)33-29-25-23-21-19-17-15-13-14-16-18-20-22-24-26-30-34-54-39-43-56(44-40-54)62(36-32-28-12-10-8-6-2)60-48-46-58(64)50-52(60)4/h37-50,61-62H,5-36,63-64H2,1-4H3.

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

4-[1-[4-[18-[4-[1-(4-amino-2-methylphenyl)nonyl]phenyl]octadecyl]phenyl]nonyl]-3-methylaniline has a molecular weight of 869.46 g/mol, XLogP of 19.26, 37 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)nonyl]phenyl]octadecyl]phenyl]nonyl]-3-methylaniline is sourced from PubChem (CID 22920981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).