4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline

C87H155N9S2+2 — CID 161248248

About 4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline

4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline (PubChem CID 161248248) has the molecular formula C87H155N9S2+2 and a molecular weight of 1391.39 g/mol. Its IUPAC name is 4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline.

Molecular Properties

• Compound Name: 4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline
• PubChem CID: 161248248
• Molecular Formula: C87H155N9S2+2
• Molecular Weight: 1391.39 g/mol
• Exact Mass: 1390.18
• IUPAC Name: 4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline
• SMILES: CCCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCCCCC)c1/N=N/c1ccc(CCCSSCCNc2ccc(/N=N/c3n(CCCCCCCCCCCCCCCC)cc[n+]3CCCCCCCCCCCCCCCC)cc2)cc1
• InChI: InChI=1S/C87H154N9S2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-72-93-76-77-94(73-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)86(93)91-89-84-65-63-82(64-66-84)62-61-80-97-98-81-71-88-83-67-69-85(70-68-83)90-92-87-95(74-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)78-79-96(87)75-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h63-70,76-79H,5-62,71-75,80-81H2,1-4H3/q+1/p+1
• InChIKey: MQLARMDWIMQDJQ-UHFFFAOYSA-O
• XLogP: 30.05
• TPSA: 79.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 73
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1391.39
LogP ≤ 5	30.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline?

The IUPAC name of 4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline (CID 161248248) is 4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline.

What is the SMILES notation for 4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline?

The canonical SMILES for 4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline is CCCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCCCCC)c1/N=N/c1ccc(CCCSSCCNc2ccc(/N=N/c3n(CCCCCCCCCCCCCCCC)cc[n+]3CCCCCCCCCCCCCCCC)cc2)cc1.

What is the InChIKey of 4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline?

The InChIKey is MQLARMDWIMQDJQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C87H154N9S2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-72-93-76-77-94(73-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)86(93)91-89-84-65-63-82(64-66-84)62-61-80-97-98-81-71-88-83-67-69-85(70-68-83)90-92-87-95(74-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)78-79-96(87)75-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h63-70,76-79H,5-62,71-75,80-81H2,1-4H3/q+1/p+1.

What are the key properties of 4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline?

4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline has a molecular weight of 1391.39 g/mol, XLogP of 30.05, 73 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline is sourced from PubChem (CID 161248248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).