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

C56H82N2 — CID 22369933

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

4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]-4-ethylcyclohexyl]phenyl]undecyl]-3-methylaniline (PubChem CID 22369933) has the molecular formula C56H82N2 and a molecular weight of 783.29 g/mol. Its IUPAC name is 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]-4-ethylcyclohexyl]phenyl]undecyl]-3-methylaniline.

Molecular Properties

• Compound Name: 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]-4-ethylcyclohexyl]phenyl]undecyl]-3-methylaniline
• PubChem CID: 22369933
• Molecular Formula: C56H82N2
• Molecular Weight: 783.29 g/mol
• Exact Mass: 782.65
• IUPAC Name: 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]-4-ethylcyclohexyl]phenyl]undecyl]-3-methylaniline
• SMILES: CCCCCCCCCCC(c1ccc(C2(c3ccc(C(CCCCCCCCCC)c4ccc(N)cc4C)cc3)CCC(CC)CC2)cc1)c1ccc(N)cc1C
• InChI: InChI=1S/C56H82N2/c1-6-9-11-13-15-17-19-21-23-54(52-35-33-50(57)41-43(52)4)46-25-29-48(30-26-46)56(39-37-45(8-3)38-40-56)49-31-27-47(28-32-49)55(53-36-34-51(58)42-44(53)5)24-22-20-18-16-14-12-10-7-2/h25-36,41-42,45,54-55H,6-24,37-40,57-58H2,1-5H3
• InChIKey: BLUSXFPQNODSGT-UHFFFAOYSA-N
• XLogP: 16.68
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 25
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.29
LogP ≤ 5	16.68
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)undecyl]phenyl]-4-ethylcyclohexyl]phenyl]undecyl]-3-methylaniline?

The IUPAC name of 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]-4-ethylcyclohexyl]phenyl]undecyl]-3-methylaniline (CID 22369933) is 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]-4-ethylcyclohexyl]phenyl]undecyl]-3-methylaniline.

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

The canonical SMILES for 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]-4-ethylcyclohexyl]phenyl]undecyl]-3-methylaniline is CCCCCCCCCCC(c1ccc(C2(c3ccc(C(CCCCCCCCCC)c4ccc(N)cc4C)cc3)CCC(CC)CC2)cc1)c1ccc(N)cc1C.

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

The InChIKey is BLUSXFPQNODSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H82N2/c1-6-9-11-13-15-17-19-21-23-54(52-35-33-50(57)41-43(52)4)46-25-29-48(30-26-46)56(39-37-45(8-3)38-40-56)49-31-27-47(28-32-49)55(53-36-34-51(58)42-44(53)5)24-22-20-18-16-14-12-10-7-2/h25-36,41-42,45,54-55H,6-24,37-40,57-58H2,1-5H3.

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

4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]-4-ethylcyclohexyl]phenyl]undecyl]-3-methylaniline has a molecular weight of 783.29 g/mol, XLogP of 16.68, 25 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)undecyl]phenyl]-4-ethylcyclohexyl]phenyl]undecyl]-3-methylaniline is sourced from PubChem (CID 22369933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).