4-[1-[4-[14-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]tetradecyl]phenyl]decyl]-3-methylaniline

C60H92N2 — CID 22921186

About 4-[1-[4-[14-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]tetradecyl]phenyl]decyl]-3-methylaniline

4-[1-[4-[14-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]tetradecyl]phenyl]decyl]-3-methylaniline (PubChem CID 22921186) has the molecular formula C60H92N2 and a molecular weight of 841.41 g/mol. Its IUPAC name is 4-[1-[4-[14-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]tetradecyl]phenyl]decyl]-3-methylaniline.

Molecular Properties

• Compound Name: 4-[1-[4-[14-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]tetradecyl]phenyl]decyl]-3-methylaniline
• PubChem CID: 22921186
• Molecular Formula: C60H92N2
• Molecular Weight: 841.41 g/mol
• Exact Mass: 840.73
• IUPAC Name: 4-[1-[4-[14-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]tetradecyl]phenyl]decyl]-3-methylaniline
• SMILES: CCCCCCCCCC(c1ccc(CCCCCCCCCCCCCCc2ccc(C(CCCCCCCCC)c3ccc(N)cc3C)cc2)cc1)c1ccc(N)cc1C
• InChI: InChI=1S/C60H92N2/c1-5-7-9-11-19-25-29-33-59(57-45-43-55(61)47-49(57)3)53-39-35-51(36-40-53)31-27-23-21-17-15-13-14-16-18-22-24-28-32-52-37-41-54(42-38-52)60(34-30-26-20-12-10-8-6-2)58-46-44-56(62)48-50(58)4/h35-48,59-60H,5-34,61-62H2,1-4H3
• InChIKey: ATJPBZOUUZJGTD-UHFFFAOYSA-N
• XLogP: 18.48
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 35
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.41
LogP ≤ 5	18.48
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-[14-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]tetradecyl]phenyl]decyl]-3-methylaniline?

The IUPAC name of 4-[1-[4-[14-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]tetradecyl]phenyl]decyl]-3-methylaniline (CID 22921186) is 4-[1-[4-[14-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]tetradecyl]phenyl]decyl]-3-methylaniline.

What is the SMILES notation for 4-[1-[4-[14-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]tetradecyl]phenyl]decyl]-3-methylaniline?

The canonical SMILES for 4-[1-[4-[14-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]tetradecyl]phenyl]decyl]-3-methylaniline is CCCCCCCCCC(c1ccc(CCCCCCCCCCCCCCc2ccc(C(CCCCCCCCC)c3ccc(N)cc3C)cc2)cc1)c1ccc(N)cc1C.

What is the InChIKey of 4-[1-[4-[14-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]tetradecyl]phenyl]decyl]-3-methylaniline?

The InChIKey is ATJPBZOUUZJGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H92N2/c1-5-7-9-11-19-25-29-33-59(57-45-43-55(61)47-49(57)3)53-39-35-51(36-40-53)31-27-23-21-17-15-13-14-16-18-22-24-28-32-52-37-41-54(42-38-52)60(34-30-26-20-12-10-8-6-2)58-46-44-56(62)48-50(58)4/h35-48,59-60H,5-34,61-62H2,1-4H3.

What are the key properties of 4-[1-[4-[14-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]tetradecyl]phenyl]decyl]-3-methylaniline?

4-[1-[4-[14-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]tetradecyl]phenyl]decyl]-3-methylaniline has a molecular weight of 841.41 g/mol, XLogP of 18.48, 35 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-[14-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]tetradecyl]phenyl]decyl]-3-methylaniline is sourced from PubChem (CID 22921186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).