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

C41H82N2O4+2 — CID 91278471

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

2-[8-[(1R)-5-hexyl-4-methyl-6-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]cyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium (PubChem CID 91278471) has the molecular formula C41H82N2O4+2 and a molecular weight of 667.12 g/mol. Its IUPAC name is 2-[8-[(1R)-5-hexyl-4-methyl-6-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]cyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[8-[(1R)-5-hexyl-4-methyl-6-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]cyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium
• PubChem CID: 91278471
• Molecular Formula: C41H82N2O4+2
• Molecular Weight: 667.12 g/mol
• Exact Mass: 666.63
• IUPAC Name: 2-[8-[(1R)-5-hexyl-4-methyl-6-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]cyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium
• SMILES: CCCCCCC1C(C)C=C[C@@H](CCCCCCCCOOCC[N+](C)(C)C)C1/C=C\CCCCCCCCOOCC[N+](C)(C)C
• InChI: InChI=1S/C41H82N2O4/c1-9-10-11-23-28-40-38(2)30-31-39(27-22-18-15-17-21-26-35-45-47-37-33-43(6,7)8)41(40)29-24-19-14-12-13-16-20-25-34-44-46-36-32-42(3,4)5/h24,29-31,38-41H,9-23,25-28,32-37H2,1-8H3/q+2/b29-24-/t38?,39-,40?,41?/m1/s1
• InChIKey: FIKKILDDGMBUPC-QQNKQDALSA-N
• XLogP: 10.34
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 32
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.12
LogP ≤ 5	10.34
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)-5-hexyl-4-methyl-6-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]cyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium?

The IUPAC name of 2-[8-[(1R)-5-hexyl-4-methyl-6-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]cyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium (CID 91278471) is 2-[8-[(1R)-5-hexyl-4-methyl-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)-5-hexyl-4-methyl-6-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]cyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium?

The canonical SMILES for 2-[8-[(1R)-5-hexyl-4-methyl-6-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]cyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium is CCCCCCC1C(C)C=C[C@@H](CCCCCCCCOOCC[N+](C)(C)C)C1/C=C\CCCCCCCCOOCC[N+](C)(C)C.

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

The InChIKey is FIKKILDDGMBUPC-QQNKQDALSA-N. The full InChI is InChI=1S/C41H82N2O4/c1-9-10-11-23-28-40-38(2)30-31-39(27-22-18-15-17-21-26-35-45-47-37-33-43(6,7)8)41(40)29-24-19-14-12-13-16-20-25-34-44-46-36-32-42(3,4)5/h24,29-31,38-41H,9-23,25-28,32-37H2,1-8H3/q+2/b29-24-/t38?,39-,40?,41?/m1/s1.

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

2-[8-[(1R)-5-hexyl-4-methyl-6-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]cyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium has a molecular weight of 667.12 g/mol, XLogP of 10.34, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[(1R)-5-hexyl-4-methyl-6-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]cyclohex-2-en-1-yl]octylperoxy]ethyl-trimethylazanium is sourced from PubChem (CID 91278471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).