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

C62H96N2 — CID 22919074

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

4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]dodecyl]phenyl]dodecyl]-3-methylaniline (PubChem CID 22919074) has the molecular formula C62H96N2 and a molecular weight of 869.46 g/mol. Its IUPAC name is 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]dodecyl]phenyl]dodecyl]-3-methylaniline.

Molecular Properties

• Compound Name: 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]dodecyl]phenyl]dodecyl]-3-methylaniline
• PubChem CID: 22919074
• Molecular Formula: C62H96N2
• Molecular Weight: 869.46 g/mol
• Exact Mass: 868.76
• IUPAC Name: 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]dodecyl]phenyl]dodecyl]-3-methylaniline
• SMILES: CCCCCCCCCCCC(c1ccc(C(CCCCCCCCCCC)c2ccc(N)cc2C)cc1)c1ccc(C(CCCCCCCCCCC)c2ccc(N)cc2C)cc1
• InChI: InChI=1S/C62H96N2/c1-6-9-12-15-18-21-24-27-30-33-60(52-36-40-54(41-37-52)61(58-46-44-56(63)48-50(58)4)34-31-28-25-22-19-16-13-10-7-2)53-38-42-55(43-39-53)62(59-47-45-57(64)49-51(59)5)35-32-29-26-23-20-17-14-11-8-3/h36-49,60-62H,6-35,63-64H2,1-5H3
• InChIKey: VNLVVPUBEZDOHI-UHFFFAOYSA-N
• XLogP: 19.63
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 36
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.46
LogP ≤ 5	19.63
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)dodecyl]phenyl]dodecyl]phenyl]dodecyl]-3-methylaniline?

The IUPAC name of 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]dodecyl]phenyl]dodecyl]-3-methylaniline (CID 22919074) is 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]dodecyl]phenyl]dodecyl]-3-methylaniline.

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

The canonical SMILES for 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]dodecyl]phenyl]dodecyl]-3-methylaniline is CCCCCCCCCCCC(c1ccc(C(CCCCCCCCCCC)c2ccc(N)cc2C)cc1)c1ccc(C(CCCCCCCCCCC)c2ccc(N)cc2C)cc1.

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

The InChIKey is VNLVVPUBEZDOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H96N2/c1-6-9-12-15-18-21-24-27-30-33-60(52-36-40-54(41-37-52)61(58-46-44-56(63)48-50(58)4)34-31-28-25-22-19-16-13-10-7-2)53-38-42-55(43-39-53)62(59-47-45-57(64)49-51(59)5)35-32-29-26-23-20-17-14-11-8-3/h36-49,60-62H,6-35,63-64H2,1-5H3.

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

4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]dodecyl]phenyl]dodecyl]-3-methylaniline has a molecular weight of 869.46 g/mol, XLogP of 19.63, 36 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)dodecyl]phenyl]dodecyl]phenyl]dodecyl]-3-methylaniline is sourced from PubChem (CID 22919074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).