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

C59H88N2 — CID 22920998

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

4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)nonyl]phenyl]-4-nonylcyclohexyl]phenyl]nonyl]-3-methylaniline (PubChem CID 22920998) has the molecular formula C59H88N2 and a molecular weight of 825.37 g/mol. Its IUPAC name is 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)nonyl]phenyl]-4-nonylcyclohexyl]phenyl]nonyl]-3-methylaniline.

Molecular Properties

• Compound Name: 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)nonyl]phenyl]-4-nonylcyclohexyl]phenyl]nonyl]-3-methylaniline
• PubChem CID: 22920998
• Molecular Formula: C59H88N2
• Molecular Weight: 825.37 g/mol
• Exact Mass: 824.69
• IUPAC Name: 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)nonyl]phenyl]-4-nonylcyclohexyl]phenyl]nonyl]-3-methylaniline
• SMILES: CCCCCCCCCC1CCC(c2ccc(C(CCCCCCCC)c3ccc(N)cc3C)cc2)(c2ccc(C(CCCCCCCC)c3ccc(N)cc3C)cc2)CC1
• InChI: InChI=1S/C59H88N2/c1-6-9-12-15-18-19-22-25-48-40-42-59(43-41-48,51-32-28-49(29-33-51)57(26-23-20-16-13-10-7-2)55-38-36-53(60)44-46(55)4)52-34-30-50(31-35-52)58(27-24-21-17-14-11-8-3)56-39-37-54(61)45-47(56)5/h28-39,44-45,48,57-58H,6-27,40-43,60-61H2,1-5H3
• InChIKey: UYDGCTQZEWMNHK-UHFFFAOYSA-N
• XLogP: 17.85
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 28
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.37
LogP ≤ 5	17.85
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)nonyl]phenyl]-4-nonylcyclohexyl]phenyl]nonyl]-3-methylaniline?

The IUPAC name of 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)nonyl]phenyl]-4-nonylcyclohexyl]phenyl]nonyl]-3-methylaniline (CID 22920998) is 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)nonyl]phenyl]-4-nonylcyclohexyl]phenyl]nonyl]-3-methylaniline.

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

The canonical SMILES for 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)nonyl]phenyl]-4-nonylcyclohexyl]phenyl]nonyl]-3-methylaniline is CCCCCCCCCC1CCC(c2ccc(C(CCCCCCCC)c3ccc(N)cc3C)cc2)(c2ccc(C(CCCCCCCC)c3ccc(N)cc3C)cc2)CC1.

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

The InChIKey is UYDGCTQZEWMNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H88N2/c1-6-9-12-15-18-19-22-25-48-40-42-59(43-41-48,51-32-28-49(29-33-51)57(26-23-20-16-13-10-7-2)55-38-36-53(60)44-46(55)4)52-34-30-50(31-35-52)58(27-24-21-17-14-11-8-3)56-39-37-54(61)45-47(56)5/h28-39,44-45,48,57-58H,6-27,40-43,60-61H2,1-5H3.

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

4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)nonyl]phenyl]-4-nonylcyclohexyl]phenyl]nonyl]-3-methylaniline has a molecular weight of 825.37 g/mol, XLogP of 17.85, 28 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)nonyl]phenyl]-4-nonylcyclohexyl]phenyl]nonyl]-3-methylaniline is sourced from PubChem (CID 22920998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).