3-[5-[2-[2,5-bis(2-methoxyethoxy)-4-prop-1-ynylphenyl]ethynyl]-4-[4-(dimethylazaniumyl)butoxy]-2-methylphenoxy]propyl-trimethylazanium

C36H54N2O6+2 — CID 58325871

About 3-[5-[2-[2,5-bis(2-methoxyethoxy)-4-prop-1-ynylphenyl]ethynyl]-4-[4-(dimethylazaniumyl)butoxy]-2-methylphenoxy]propyl-trimethylazanium

3-[5-[2-[2,5-bis(2-methoxyethoxy)-4-prop-1-ynylphenyl]ethynyl]-4-[4-(dimethylazaniumyl)butoxy]-2-methylphenoxy]propyl-trimethylazanium (PubChem CID 58325871) has the molecular formula C36H54N2O6+2 and a molecular weight of 610.84 g/mol. Its IUPAC name is 3-[5-[2-[2,5-bis(2-methoxyethoxy)-4-prop-1-ynylphenyl]ethynyl]-4-[4-(dimethylazaniumyl)butoxy]-2-methylphenoxy]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[5-[2-[2,5-bis(2-methoxyethoxy)-4-prop-1-ynylphenyl]ethynyl]-4-[4-(dimethylazaniumyl)butoxy]-2-methylphenoxy]propyl-trimethylazanium
• PubChem CID: 58325871
• Molecular Formula: C36H54N2O6+2
• Molecular Weight: 610.84 g/mol
• Exact Mass: 610.40
• IUPAC Name: 3-[5-[2-[2,5-bis(2-methoxyethoxy)-4-prop-1-ynylphenyl]ethynyl]-4-[4-(dimethylazaniumyl)butoxy]-2-methylphenoxy]propyl-trimethylazanium
• SMILES: CC#Cc1cc(OCCOC)c(C#Cc2cc(OCCC[N+](C)(C)C)c(C)cc2OCCCC[NH+](C)C)cc1OCCOC
• InChI: InChI=1S/C36H53N2O6/c1-10-14-30-27-36(44-24-22-40-9)32(28-35(30)43-23-21-39-8)16-15-31-26-33(41-20-13-18-38(5,6)7)29(2)25-34(31)42-19-12-11-17-37(3)4/h25-28H,11-13,17-24H2,1-9H3/q+1/p+1
• InChIKey: DJWMKZPSNMEDJS-UHFFFAOYSA-O
• XLogP: 3.60
• TPSA: 59.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.84
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 3-[5-[2-[2,5-bis(2-methoxyethoxy)-4-prop-1-ynylphenyl]ethynyl]-4-[4-(dimethylazaniumyl)butoxy]-2-methylphenoxy]propyl-trimethylazanium?

The IUPAC name of 3-[5-[2-[2,5-bis(2-methoxyethoxy)-4-prop-1-ynylphenyl]ethynyl]-4-[4-(dimethylazaniumyl)butoxy]-2-methylphenoxy]propyl-trimethylazanium (CID 58325871) is 3-[5-[2-[2,5-bis(2-methoxyethoxy)-4-prop-1-ynylphenyl]ethynyl]-4-[4-(dimethylazaniumyl)butoxy]-2-methylphenoxy]propyl-trimethylazanium.

What is the SMILES notation for 3-[5-[2-[2,5-bis(2-methoxyethoxy)-4-prop-1-ynylphenyl]ethynyl]-4-[4-(dimethylazaniumyl)butoxy]-2-methylphenoxy]propyl-trimethylazanium?

The canonical SMILES for 3-[5-[2-[2,5-bis(2-methoxyethoxy)-4-prop-1-ynylphenyl]ethynyl]-4-[4-(dimethylazaniumyl)butoxy]-2-methylphenoxy]propyl-trimethylazanium is CC#Cc1cc(OCCOC)c(C#Cc2cc(OCCC[N+](C)(C)C)c(C)cc2OCCCC[NH+](C)C)cc1OCCOC.

What is the InChIKey of 3-[5-[2-[2,5-bis(2-methoxyethoxy)-4-prop-1-ynylphenyl]ethynyl]-4-[4-(dimethylazaniumyl)butoxy]-2-methylphenoxy]propyl-trimethylazanium?

The InChIKey is DJWMKZPSNMEDJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H53N2O6/c1-10-14-30-27-36(44-24-22-40-9)32(28-35(30)43-23-21-39-8)16-15-31-26-33(41-20-13-18-38(5,6)7)29(2)25-34(31)42-19-12-11-17-37(3)4/h25-28H,11-13,17-24H2,1-9H3/q+1/p+1.

What are the key properties of 3-[5-[2-[2,5-bis(2-methoxyethoxy)-4-prop-1-ynylphenyl]ethynyl]-4-[4-(dimethylazaniumyl)butoxy]-2-methylphenoxy]propyl-trimethylazanium?

3-[5-[2-[2,5-bis(2-methoxyethoxy)-4-prop-1-ynylphenyl]ethynyl]-4-[4-(dimethylazaniumyl)butoxy]-2-methylphenoxy]propyl-trimethylazanium has a molecular weight of 610.84 g/mol, XLogP of 3.60, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[2,5-bis(2-methoxyethoxy)-4-prop-1-ynylphenyl]ethynyl]-4-[4-(dimethylazaniumyl)butoxy]-2-methylphenoxy]propyl-trimethylazanium is sourced from PubChem (CID 58325871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).