N-methyl-4-[2-[1-[5-[4-[2-[4-[methyl(octadecyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]ethenyl]-N-octadecylaniline

C69H110N4+2 — CID 91006183

About N-methyl-4-[2-[1-[5-[4-[2-[4-[methyl(octadecyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]ethenyl]-N-octadecylaniline

N-methyl-4-[2-[1-[5-[4-[2-[4-[methyl(octadecyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]ethenyl]-N-octadecylaniline (PubChem CID 91006183) has the molecular formula C69H110N4+2 and a molecular weight of 995.67 g/mol. Its IUPAC name is N-methyl-4-[2-[1-[5-[4-[2-[4-[methyl(octadecyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]ethenyl]-N-octadecylaniline.

Molecular Properties

• Compound Name: N-methyl-4-[2-[1-[5-[4-[2-[4-[methyl(octadecyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]ethenyl]-N-octadecylaniline
• PubChem CID: 91006183
• Molecular Formula: C69H110N4+2
• Molecular Weight: 995.67 g/mol
• Exact Mass: 994.87
• IUPAC Name: N-methyl-4-[2-[1-[5-[4-[2-[4-[methyl(octadecyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]ethenyl]-N-octadecylaniline
• SMILES: CCCCCCCCCCCCCCCCCCN(C)c1ccc(C=Cc2cc[n+](CCCCC[n+]3ccc(C=Cc4ccc(N(C)CCCCCCCCCCCCCCCCCC)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C69H110N4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-56-70(3)68-48-44-64(45-49-68)40-42-66-52-60-72(61-53-66)58-38-35-39-59-73-62-54-67(55-63-73)43-41-65-46-50-69(51-47-65)71(4)57-37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h40-55,60-63H,5-39,56-59H2,1-4H3/q+2
• InChIKey: FJQDWCYGEGQLEI-UHFFFAOYSA-N
• XLogP: 19.87
• TPSA: 14.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 46
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.67
LogP ≤ 5	19.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[2-[1-[5-[4-[2-[4-[methyl(octadecyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]ethenyl]-N-octadecylaniline?

The IUPAC name of N-methyl-4-[2-[1-[5-[4-[2-[4-[methyl(octadecyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]ethenyl]-N-octadecylaniline (CID 91006183) is N-methyl-4-[2-[1-[5-[4-[2-[4-[methyl(octadecyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]ethenyl]-N-octadecylaniline.

What is the SMILES notation for N-methyl-4-[2-[1-[5-[4-[2-[4-[methyl(octadecyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]ethenyl]-N-octadecylaniline?

The canonical SMILES for N-methyl-4-[2-[1-[5-[4-[2-[4-[methyl(octadecyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]ethenyl]-N-octadecylaniline is CCCCCCCCCCCCCCCCCCN(C)c1ccc(C=Cc2cc[n+](CCCCC[n+]3ccc(C=Cc4ccc(N(C)CCCCCCCCCCCCCCCCCC)cc4)cc3)cc2)cc1.

What is the InChIKey of N-methyl-4-[2-[1-[5-[4-[2-[4-[methyl(octadecyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]ethenyl]-N-octadecylaniline?

The InChIKey is FJQDWCYGEGQLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H110N4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-56-70(3)68-48-44-64(45-49-68)40-42-66-52-60-72(61-53-66)58-38-35-39-59-73-62-54-67(55-63-73)43-41-65-46-50-69(51-47-65)71(4)57-37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h40-55,60-63H,5-39,56-59H2,1-4H3/q+2.

What are the key properties of N-methyl-4-[2-[1-[5-[4-[2-[4-[methyl(octadecyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]ethenyl]-N-octadecylaniline?

N-methyl-4-[2-[1-[5-[4-[2-[4-[methyl(octadecyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]ethenyl]-N-octadecylaniline has a molecular weight of 995.67 g/mol, XLogP of 19.87, 46 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-4-[2-[1-[5-[4-[2-[4-[methyl(octadecyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]ethenyl]-N-octadecylaniline is sourced from PubChem (CID 91006183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).