2-[8-[(1R)-4,5-dihexyl-6-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]cyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium

C46H92N2O4+2 — CID 58763459

About 2-[8-[(1R)-4,5-dihexyl-6-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]cyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium

2-[8-[(1R)-4,5-dihexyl-6-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]cyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium (PubChem CID 58763459) has the molecular formula C46H92N2O4+2 and a molecular weight of 737.25 g/mol. Its IUPAC name is 2-[8-[(1R)-4,5-dihexyl-6-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]cyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[8-[(1R)-4,5-dihexyl-6-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]cyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium
• PubChem CID: 58763459
• Molecular Formula: C46H92N2O4+2
• Molecular Weight: 737.25 g/mol
• Exact Mass: 736.70
• IUPAC Name: 2-[8-[(1R)-4,5-dihexyl-6-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]cyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium
• SMILES: CCCCCCC1C=C[C@@H](CCCCCCCCOOCC[N+](C)(C)C)C(/C=C\CCCCCCCCOOCC[N+](C)(C)C)C1CCCCCC
• InChI: InChI=1S/C46H92N2O4/c1-9-11-13-25-31-43-35-36-44(32-26-21-18-20-24-30-40-50-52-42-38-48(6,7)8)46(45(43)33-27-14-12-10-2)34-28-22-17-15-16-19-23-29-39-49-51-41-37-47(3,4)5/h28,34-36,43-46H,9-27,29-33,37-42H2,1-8H3/q+2/b34-28-/t43?,44-,45?,46?/m1/s1
• InChIKey: FJEVFQJLRMAANB-IYNOMULTSA-N
• XLogP: 12.29
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 37
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.25
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(1R)-4,5-dihexyl-6-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]cyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium?

The IUPAC name of 2-[8-[(1R)-4,5-dihexyl-6-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]cyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium (CID 58763459) is 2-[8-[(1R)-4,5-dihexyl-6-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]cyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium.

What is the SMILES notation for 2-[8-[(1R)-4,5-dihexyl-6-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]cyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium?

The canonical SMILES for 2-[8-[(1R)-4,5-dihexyl-6-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]cyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium is CCCCCCC1C=C[C@@H](CCCCCCCCOOCC[N+](C)(C)C)C(/C=C\CCCCCCCCOOCC[N+](C)(C)C)C1CCCCCC.

What is the InChIKey of 2-[8-[(1R)-4,5-dihexyl-6-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]cyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium?

The InChIKey is FJEVFQJLRMAANB-IYNOMULTSA-N. The full InChI is InChI=1S/C46H92N2O4/c1-9-11-13-25-31-43-35-36-44(32-26-21-18-20-24-30-40-50-52-42-38-48(6,7)8)46(45(43)33-27-14-12-10-2)34-28-22-17-15-16-19-23-29-39-49-51-41-37-47(3,4)5/h28,34-36,43-46H,9-27,29-33,37-42H2,1-8H3/q+2/b34-28-/t43?,44-,45?,46?/m1/s1.

What are the key properties of 2-[8-[(1R)-4,5-dihexyl-6-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]cyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium?

2-[8-[(1R)-4,5-dihexyl-6-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]cyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium has a molecular weight of 737.25 g/mol, XLogP of 12.29, 37 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[(1R)-4,5-dihexyl-6-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]cyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium is sourced from PubChem (CID 58763459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).