4-[1-[4-[19-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]nonadecyl]phenyl]dodecyl]-3-methylaniline

C69H110N2 — CID 22921235

About 4-[1-[4-[19-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]nonadecyl]phenyl]dodecyl]-3-methylaniline

4-[1-[4-[19-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]nonadecyl]phenyl]dodecyl]-3-methylaniline (PubChem CID 22921235) has the molecular formula C69H110N2 and a molecular weight of 967.65 g/mol. Its IUPAC name is 4-[1-[4-[19-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]nonadecyl]phenyl]dodecyl]-3-methylaniline.

Molecular Properties

• Compound Name: 4-[1-[4-[19-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]nonadecyl]phenyl]dodecyl]-3-methylaniline
• PubChem CID: 22921235
• Molecular Formula: C69H110N2
• Molecular Weight: 967.65 g/mol
• Exact Mass: 966.87
• IUPAC Name: 4-[1-[4-[19-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]nonadecyl]phenyl]dodecyl]-3-methylaniline
• SMILES: CCCCCCCCCCCC(c1ccc(CCCCCCCCCCCCCCCCCCCc2ccc(C(CCCCCCCCCCC)c3ccc(N)cc3C)cc2)cc1)c1ccc(N)cc1C
• InChI: InChI=1S/C69H110N2/c1-5-7-9-11-13-24-30-34-38-42-68(66-54-52-64(70)56-58(66)3)62-48-44-60(45-49-62)40-36-32-28-26-22-20-18-16-15-17-19-21-23-27-29-33-37-41-61-46-50-63(51-47-61)69(67-55-53-65(71)57-59(67)4)43-39-35-31-25-14-12-10-8-6-2/h44-57,68-69H,5-43,70-71H2,1-4H3
• InChIKey: NLQLDXPRHGAVTG-UHFFFAOYSA-N
• XLogP: 21.99
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 44
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.65
LogP ≤ 5	21.99
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-[19-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]nonadecyl]phenyl]dodecyl]-3-methylaniline?

The IUPAC name of 4-[1-[4-[19-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]nonadecyl]phenyl]dodecyl]-3-methylaniline (CID 22921235) is 4-[1-[4-[19-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]nonadecyl]phenyl]dodecyl]-3-methylaniline.

What is the SMILES notation for 4-[1-[4-[19-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]nonadecyl]phenyl]dodecyl]-3-methylaniline?

The canonical SMILES for 4-[1-[4-[19-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]nonadecyl]phenyl]dodecyl]-3-methylaniline is CCCCCCCCCCCC(c1ccc(CCCCCCCCCCCCCCCCCCCc2ccc(C(CCCCCCCCCCC)c3ccc(N)cc3C)cc2)cc1)c1ccc(N)cc1C.

What is the InChIKey of 4-[1-[4-[19-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]nonadecyl]phenyl]dodecyl]-3-methylaniline?

The InChIKey is NLQLDXPRHGAVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H110N2/c1-5-7-9-11-13-24-30-34-38-42-68(66-54-52-64(70)56-58(66)3)62-48-44-60(45-49-62)40-36-32-28-26-22-20-18-16-15-17-19-21-23-27-29-33-37-41-61-46-50-63(51-47-61)69(67-55-53-65(71)57-59(67)4)43-39-35-31-25-14-12-10-8-6-2/h44-57,68-69H,5-43,70-71H2,1-4H3.

What are the key properties of 4-[1-[4-[19-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]nonadecyl]phenyl]dodecyl]-3-methylaniline?

4-[1-[4-[19-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]nonadecyl]phenyl]dodecyl]-3-methylaniline has a molecular weight of 967.65 g/mol, XLogP of 21.99, 44 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-[19-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]nonadecyl]phenyl]dodecyl]-3-methylaniline is sourced from PubChem (CID 22921235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).