[2-[2-[2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-prop-1-ynylphenyl]ethynyl]-4-ethoxy-5-methylphenoxy]methyl-triethylazanium

C41H62NO10+ — CID 159360088

About [2-[2-[2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-prop-1-ynylphenyl]ethynyl]-4-ethoxy-5-methylphenoxy]methyl-triethylazanium

[2-[2-[2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-prop-1-ynylphenyl]ethynyl]-4-ethoxy-5-methylphenoxy]methyl-triethylazanium (PubChem CID 159360088) has the molecular formula C41H62NO10+ and a molecular weight of 728.94 g/mol. Its IUPAC name is [2-[2-[2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-prop-1-ynylphenyl]ethynyl]-4-ethoxy-5-methylphenoxy]methyl-triethylazanium.

Molecular Properties

• Compound Name: [2-[2-[2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-prop-1-ynylphenyl]ethynyl]-4-ethoxy-5-methylphenoxy]methyl-triethylazanium
• PubChem CID: 159360088
• Molecular Formula: C41H62NO10+
• Molecular Weight: 728.94 g/mol
• Exact Mass: 728.44
• IUPAC Name: [2-[2-[2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-prop-1-ynylphenyl]ethynyl]-4-ethoxy-5-methylphenoxy]methyl-triethylazanium
• SMILES: CC#Cc1cc(OCCOCCOCCOC)c(C#Cc2cc(OCC)c(C)cc2OC[N+](CC)(CC)CC)cc1OCCOCCOCCOC
• InChI: InChI=1S/C41H62NO10/c1-9-14-35-31-41(51-28-26-48-24-22-46-20-18-44-8)37(32-40(35)50-27-25-47-23-21-45-19-17-43-7)16-15-36-30-38(49-13-5)34(6)29-39(36)52-33-42(10-2,11-3)12-4/h29-32H,10-13,17-28,33H2,1-8H3/q+1
• InChIKey: LKTCAAIGOKOAEI-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 92.30 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.94
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-prop-1-ynylphenyl]ethynyl]-4-ethoxy-5-methylphenoxy]methyl-triethylazanium?

The IUPAC name of [2-[2-[2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-prop-1-ynylphenyl]ethynyl]-4-ethoxy-5-methylphenoxy]methyl-triethylazanium (CID 159360088) is [2-[2-[2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-prop-1-ynylphenyl]ethynyl]-4-ethoxy-5-methylphenoxy]methyl-triethylazanium.

What is the SMILES notation for [2-[2-[2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-prop-1-ynylphenyl]ethynyl]-4-ethoxy-5-methylphenoxy]methyl-triethylazanium?

The canonical SMILES for [2-[2-[2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-prop-1-ynylphenyl]ethynyl]-4-ethoxy-5-methylphenoxy]methyl-triethylazanium is CC#Cc1cc(OCCOCCOCCOC)c(C#Cc2cc(OCC)c(C)cc2OC[N+](CC)(CC)CC)cc1OCCOCCOCCOC.

What is the InChIKey of [2-[2-[2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-prop-1-ynylphenyl]ethynyl]-4-ethoxy-5-methylphenoxy]methyl-triethylazanium?

The InChIKey is LKTCAAIGOKOAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62NO10/c1-9-14-35-31-41(51-28-26-48-24-22-46-20-18-44-8)37(32-40(35)50-27-25-47-23-21-45-19-17-43-7)16-15-36-30-38(49-13-5)34(6)29-39(36)52-33-42(10-2,11-3)12-4/h29-32H,10-13,17-28,33H2,1-8H3/q+1.

What are the key properties of [2-[2-[2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-prop-1-ynylphenyl]ethynyl]-4-ethoxy-5-methylphenoxy]methyl-triethylazanium?

[2-[2-[2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-prop-1-ynylphenyl]ethynyl]-4-ethoxy-5-methylphenoxy]methyl-triethylazanium has a molecular weight of 728.94 g/mol, XLogP of 5.49, 28 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-prop-1-ynylphenyl]ethynyl]-4-ethoxy-5-methylphenoxy]methyl-triethylazanium is sourced from PubChem (CID 159360088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).