4-[1-[4-[16-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]hexadecyl]phenyl]undecyl]-3-methylaniline

C64H100N2 — CID 22919126

About 4-[1-[4-[16-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]hexadecyl]phenyl]undecyl]-3-methylaniline

4-[1-[4-[16-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]hexadecyl]phenyl]undecyl]-3-methylaniline (PubChem CID 22919126) has the molecular formula C64H100N2 and a molecular weight of 897.52 g/mol. Its IUPAC name is 4-[1-[4-[16-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]hexadecyl]phenyl]undecyl]-3-methylaniline.

Molecular Properties

• Compound Name: 4-[1-[4-[16-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]hexadecyl]phenyl]undecyl]-3-methylaniline
• PubChem CID: 22919126
• Molecular Formula: C64H100N2
• Molecular Weight: 897.52 g/mol
• Exact Mass: 896.79
• IUPAC Name: 4-[1-[4-[16-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]hexadecyl]phenyl]undecyl]-3-methylaniline
• SMILES: CCCCCCCCCCC(c1ccc(CCCCCCCCCCCCCCCCc2ccc(C(CCCCCCCCCC)c3ccc(N)cc3C)cc2)cc1)c1ccc(N)cc1C
• InChI: InChI=1S/C64H100N2/c1-5-7-9-11-13-25-29-33-37-63(61-49-47-59(65)51-53(61)3)57-43-39-55(40-44-57)35-31-27-23-21-19-17-15-16-18-20-22-24-28-32-36-56-41-45-58(46-42-56)64(62-50-48-60(66)52-54(62)4)38-34-30-26-14-12-10-8-6-2/h39-52,63-64H,5-38,65-66H2,1-4H3
• InChIKey: LIFIOSWAXBMZSZ-UHFFFAOYSA-N
• XLogP: 20.04
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 39
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.52
LogP ≤ 5	20.04
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-[16-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]hexadecyl]phenyl]undecyl]-3-methylaniline?

The IUPAC name of 4-[1-[4-[16-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]hexadecyl]phenyl]undecyl]-3-methylaniline (CID 22919126) is 4-[1-[4-[16-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]hexadecyl]phenyl]undecyl]-3-methylaniline.

What is the SMILES notation for 4-[1-[4-[16-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]hexadecyl]phenyl]undecyl]-3-methylaniline?

The canonical SMILES for 4-[1-[4-[16-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]hexadecyl]phenyl]undecyl]-3-methylaniline is CCCCCCCCCCC(c1ccc(CCCCCCCCCCCCCCCCc2ccc(C(CCCCCCCCCC)c3ccc(N)cc3C)cc2)cc1)c1ccc(N)cc1C.

What is the InChIKey of 4-[1-[4-[16-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]hexadecyl]phenyl]undecyl]-3-methylaniline?

The InChIKey is LIFIOSWAXBMZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H100N2/c1-5-7-9-11-13-25-29-33-37-63(61-49-47-59(65)51-53(61)3)57-43-39-55(40-44-57)35-31-27-23-21-19-17-15-16-18-20-22-24-28-32-36-56-41-45-58(46-42-56)64(62-50-48-60(66)52-54(62)4)38-34-30-26-14-12-10-8-6-2/h39-52,63-64H,5-38,65-66H2,1-4H3.

What are the key properties of 4-[1-[4-[16-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]hexadecyl]phenyl]undecyl]-3-methylaniline?

4-[1-[4-[16-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]hexadecyl]phenyl]undecyl]-3-methylaniline has a molecular weight of 897.52 g/mol, XLogP of 20.04, 39 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-[16-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]hexadecyl]phenyl]undecyl]-3-methylaniline is sourced from PubChem (CID 22919126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).