N,N-didecyl-4-[2-[1-(3-oxidoperoxysulfanylpropyl)pyridin-1-ium-4-yl]ethenyl]aniline

C36H58N2O3S — CID 59539913

About N,N-didecyl-4-[2-[1-(3-oxidoperoxysulfanylpropyl)pyridin-1-ium-4-yl]ethenyl]aniline

N,N-didecyl-4-[2-[1-(3-oxidoperoxysulfanylpropyl)pyridin-1-ium-4-yl]ethenyl]aniline (PubChem CID 59539913) has the molecular formula C36H58N2O3S and a molecular weight of 598.94 g/mol. Its IUPAC name is N,N-didecyl-4-[2-[1-(3-oxidoperoxysulfanylpropyl)pyridin-1-ium-4-yl]ethenyl]aniline.

Molecular Properties

• Compound Name: N,N-didecyl-4-[2-[1-(3-oxidoperoxysulfanylpropyl)pyridin-1-ium-4-yl]ethenyl]aniline
• PubChem CID: 59539913
• Molecular Formula: C36H58N2O3S
• Molecular Weight: 598.94 g/mol
• Exact Mass: 598.42
• IUPAC Name: N,N-didecyl-4-[2-[1-(3-oxidoperoxysulfanylpropyl)pyridin-1-ium-4-yl]ethenyl]aniline
• SMILES: CCCCCCCCCCN(CCCCCCCCCC)c1ccc(C=Cc2cc[n+](CCCSOO[O-])cc2)cc1
• InChI: InChI=1S/C36H58N2O3S/c1-3-5-7-9-11-13-15-17-29-38(30-18-16-14-12-10-8-6-4-2)36-24-22-34(23-25-36)20-21-35-26-31-37(32-27-35)28-19-33-42-41-40-39/h20-27,31-32H,3-19,28-30,33H2,1-2H3
• InChIKey: AQMCIYMGUCPILO-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 48.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 27
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.94
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-didecyl-4-[2-[1-(3-oxidoperoxysulfanylpropyl)pyridin-1-ium-4-yl]ethenyl]aniline?

The IUPAC name of N,N-didecyl-4-[2-[1-(3-oxidoperoxysulfanylpropyl)pyridin-1-ium-4-yl]ethenyl]aniline (CID 59539913) is N,N-didecyl-4-[2-[1-(3-oxidoperoxysulfanylpropyl)pyridin-1-ium-4-yl]ethenyl]aniline.

What is the SMILES notation for N,N-didecyl-4-[2-[1-(3-oxidoperoxysulfanylpropyl)pyridin-1-ium-4-yl]ethenyl]aniline?

The canonical SMILES for N,N-didecyl-4-[2-[1-(3-oxidoperoxysulfanylpropyl)pyridin-1-ium-4-yl]ethenyl]aniline is CCCCCCCCCCN(CCCCCCCCCC)c1ccc(C=Cc2cc[n+](CCCSOO[O-])cc2)cc1.

What is the InChIKey of N,N-didecyl-4-[2-[1-(3-oxidoperoxysulfanylpropyl)pyridin-1-ium-4-yl]ethenyl]aniline?

The InChIKey is AQMCIYMGUCPILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58N2O3S/c1-3-5-7-9-11-13-15-17-29-38(30-18-16-14-12-10-8-6-4-2)36-24-22-34(23-25-36)20-21-35-26-31-37(32-27-35)28-19-33-42-41-40-39/h20-27,31-32H,3-19,28-30,33H2,1-2H3.

What are the key properties of N,N-didecyl-4-[2-[1-(3-oxidoperoxysulfanylpropyl)pyridin-1-ium-4-yl]ethenyl]aniline?

N,N-didecyl-4-[2-[1-(3-oxidoperoxysulfanylpropyl)pyridin-1-ium-4-yl]ethenyl]aniline has a molecular weight of 598.94 g/mol, XLogP of 9.49, 27 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-didecyl-4-[2-[1-(3-oxidoperoxysulfanylpropyl)pyridin-1-ium-4-yl]ethenyl]aniline is sourced from PubChem (CID 59539913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).