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

C62H94N2 — CID 22920950

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

4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]-4-decylcyclohexyl]phenyl]decyl]-3-methylaniline (PubChem CID 22920950) has the molecular formula C62H94N2 and a molecular weight of 867.45 g/mol. Its IUPAC name is 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]-4-decylcyclohexyl]phenyl]decyl]-3-methylaniline.

Molecular Properties

• Compound Name: 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]-4-decylcyclohexyl]phenyl]decyl]-3-methylaniline
• PubChem CID: 22920950
• Molecular Formula: C62H94N2
• Molecular Weight: 867.45 g/mol
• Exact Mass: 866.74
• IUPAC Name: 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]-4-decylcyclohexyl]phenyl]decyl]-3-methylaniline
• SMILES: CCCCCCCCCCC1CCC(c2ccc(C(CCCCCCCCC)c3ccc(N)cc3C)cc2)(c2ccc(C(CCCCCCCCC)c3ccc(N)cc3C)cc2)CC1
• InChI: InChI=1S/C62H94N2/c1-6-9-12-15-18-21-22-25-28-51-43-45-62(46-44-51,54-35-31-52(32-36-54)60(29-26-23-19-16-13-10-7-2)58-41-39-56(63)47-49(58)4)55-37-33-53(34-38-55)61(30-27-24-20-17-14-11-8-3)59-42-40-57(64)48-50(59)5/h31-42,47-48,51,60-61H,6-30,43-46,63-64H2,1-5H3
• InChIKey: QAOSLTATINABSD-UHFFFAOYSA-N
• XLogP: 19.02
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 31
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.45
LogP ≤ 5	19.02
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)decyl]phenyl]-4-decylcyclohexyl]phenyl]decyl]-3-methylaniline?

The IUPAC name of 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]-4-decylcyclohexyl]phenyl]decyl]-3-methylaniline (CID 22920950) is 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]-4-decylcyclohexyl]phenyl]decyl]-3-methylaniline.

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

The canonical SMILES for 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]-4-decylcyclohexyl]phenyl]decyl]-3-methylaniline is CCCCCCCCCCC1CCC(c2ccc(C(CCCCCCCCC)c3ccc(N)cc3C)cc2)(c2ccc(C(CCCCCCCCC)c3ccc(N)cc3C)cc2)CC1.

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

The InChIKey is QAOSLTATINABSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H94N2/c1-6-9-12-15-18-21-22-25-28-51-43-45-62(46-44-51,54-35-31-52(32-36-54)60(29-26-23-19-16-13-10-7-2)58-41-39-56(63)47-49(58)4)55-37-33-53(34-38-55)61(30-27-24-20-17-14-11-8-3)59-42-40-57(64)48-50(59)5/h31-42,47-48,51,60-61H,6-30,43-46,63-64H2,1-5H3.

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

4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]-4-decylcyclohexyl]phenyl]decyl]-3-methylaniline has a molecular weight of 867.45 g/mol, XLogP of 19.02, 31 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)decyl]phenyl]-4-decylcyclohexyl]phenyl]decyl]-3-methylaniline is sourced from PubChem (CID 22920950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).