4-[1-[4-[15-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]pentadecyl]phenyl]dodecyl]-3-methylaniline

C65H102N2 — CID 22920732

About 4-[1-[4-[15-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]pentadecyl]phenyl]dodecyl]-3-methylaniline

4-[1-[4-[15-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]pentadecyl]phenyl]dodecyl]-3-methylaniline (PubChem CID 22920732) has the molecular formula C65H102N2 and a molecular weight of 911.55 g/mol. Its IUPAC name is 4-[1-[4-[15-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]pentadecyl]phenyl]dodecyl]-3-methylaniline.

Molecular Properties

• Compound Name: 4-[1-[4-[15-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]pentadecyl]phenyl]dodecyl]-3-methylaniline
• PubChem CID: 22920732
• Molecular Formula: C65H102N2
• Molecular Weight: 911.55 g/mol
• Exact Mass: 910.80
• IUPAC Name: 4-[1-[4-[15-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]pentadecyl]phenyl]dodecyl]-3-methylaniline
• SMILES: CCCCCCCCCCCC(c1ccc(CCCCCCCCCCCCCCCc2ccc(C(CCCCCCCCCCC)c3ccc(N)cc3C)cc2)cc1)c1ccc(N)cc1C
• InChI: InChI=1S/C65H102N2/c1-5-7-9-11-13-20-26-30-34-38-64(62-50-48-60(66)52-54(62)3)58-44-40-56(41-45-58)36-32-28-24-22-18-16-15-17-19-23-25-29-33-37-57-42-46-59(47-43-57)65(63-51-49-61(67)53-55(63)4)39-35-31-27-21-14-12-10-8-6-2/h40-53,64-65H,5-39,66-67H2,1-4H3
• InChIKey: UYOFCOZOMGJLTM-UHFFFAOYSA-N
• XLogP: 20.43
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 40
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.55
LogP ≤ 5	20.43
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-[15-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]pentadecyl]phenyl]dodecyl]-3-methylaniline?

The IUPAC name of 4-[1-[4-[15-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]pentadecyl]phenyl]dodecyl]-3-methylaniline (CID 22920732) is 4-[1-[4-[15-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]pentadecyl]phenyl]dodecyl]-3-methylaniline.

What is the SMILES notation for 4-[1-[4-[15-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]pentadecyl]phenyl]dodecyl]-3-methylaniline?

The canonical SMILES for 4-[1-[4-[15-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]pentadecyl]phenyl]dodecyl]-3-methylaniline is CCCCCCCCCCCC(c1ccc(CCCCCCCCCCCCCCCc2ccc(C(CCCCCCCCCCC)c3ccc(N)cc3C)cc2)cc1)c1ccc(N)cc1C.

What is the InChIKey of 4-[1-[4-[15-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]pentadecyl]phenyl]dodecyl]-3-methylaniline?

The InChIKey is UYOFCOZOMGJLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H102N2/c1-5-7-9-11-13-20-26-30-34-38-64(62-50-48-60(66)52-54(62)3)58-44-40-56(41-45-58)36-32-28-24-22-18-16-15-17-19-23-25-29-33-37-57-42-46-59(47-43-57)65(63-51-49-61(67)53-55(63)4)39-35-31-27-21-14-12-10-8-6-2/h40-53,64-65H,5-39,66-67H2,1-4H3.

What are the key properties of 4-[1-[4-[15-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]pentadecyl]phenyl]dodecyl]-3-methylaniline?

4-[1-[4-[15-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]pentadecyl]phenyl]dodecyl]-3-methylaniline has a molecular weight of 911.55 g/mol, XLogP of 20.43, 40 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-[15-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]pentadecyl]phenyl]dodecyl]-3-methylaniline is sourced from PubChem (CID 22920732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).