3-[2-[2-[2,5-bis(2-methoxyethoxy)-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-5-[2-[2,5-bis(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]ethynyl]-4-[4-(dimethylazaniumyl)butoxy]phenoxy]propyl-trimethylazanium

C63H76N2O10+2 — CID 58325867

About 3-[2-[2-[2,5-bis(2-methoxyethoxy)-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-5-[2-[2,5-bis(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]ethynyl]-4-[4-(dimethylazaniumyl)butoxy]phenoxy]propyl-trimethylazanium

3-[2-[2-[2,5-bis(2-methoxyethoxy)-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-5-[2-[2,5-bis(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]ethynyl]-4-[4-(dimethylazaniumyl)butoxy]phenoxy]propyl-trimethylazanium (PubChem CID 58325867) has the molecular formula C63H76N2O10+2 and a molecular weight of 1021.30 g/mol. Its IUPAC name is 3-[2-[2-[2,5-bis(2-methoxyethoxy)-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-5-[2-[2,5-bis(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]ethynyl]-4-[4-(dimethylazaniumyl)butoxy]phenoxy]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[2-[2-[2,5-bis(2-methoxyethoxy)-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-5-[2-[2,5-bis(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]ethynyl]-4-[4-(dimethylazaniumyl)butoxy]phenoxy]propyl-trimethylazanium
• PubChem CID: 58325867
• Molecular Formula: C63H76N2O10+2
• Molecular Weight: 1021.30 g/mol
• Exact Mass: 1020.55
• IUPAC Name: 3-[2-[2-[2,5-bis(2-methoxyethoxy)-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-5-[2-[2,5-bis(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]ethynyl]-4-[4-(dimethylazaniumyl)butoxy]phenoxy]propyl-trimethylazanium
• SMILES: COCCOc1cc(C#Cc2cc(OCCC[N+](C)(C)C)c(C#Cc3cc(OCCOC)c(C#Cc4ccc(C)cc4)cc3OCCOC)cc2OCCCC[NH+](C)C)c(OCCOC)cc1C#Cc1ccccc1
• InChI: InChI=1S/C63H75N2O10/c1-49-19-21-51(22-20-49)24-26-53-44-63(75-42-38-69-10)57(48-61(53)73-40-36-67-8)30-28-55-45-58(70-33-15-14-31-64(2)3)54(46-59(55)71-34-16-32-65(4,5)6)27-29-56-47-60(72-39-35-66-7)52(43-62(56)74-41-37-68-9)25-23-50-17-12-11-13-18-50/h11-13,17-22,43-48H,14-16,31-42H2,1-10H3/q+1/p+1
• InChIKey: CKJFUUGWGVNIEX-UHFFFAOYSA-O
• XLogP: 7.47
• TPSA: 96.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.30
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[2-[2-[2,5-bis(2-methoxyethoxy)-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-5-[2-[2,5-bis(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]ethynyl]-4-[4-(dimethylazaniumyl)butoxy]phenoxy]propyl-trimethylazanium?

The IUPAC name of 3-[2-[2-[2,5-bis(2-methoxyethoxy)-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-5-[2-[2,5-bis(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]ethynyl]-4-[4-(dimethylazaniumyl)butoxy]phenoxy]propyl-trimethylazanium (CID 58325867) is 3-[2-[2-[2,5-bis(2-methoxyethoxy)-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-5-[2-[2,5-bis(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]ethynyl]-4-[4-(dimethylazaniumyl)butoxy]phenoxy]propyl-trimethylazanium.

What is the SMILES notation for 3-[2-[2-[2,5-bis(2-methoxyethoxy)-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-5-[2-[2,5-bis(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]ethynyl]-4-[4-(dimethylazaniumyl)butoxy]phenoxy]propyl-trimethylazanium?

The canonical SMILES for 3-[2-[2-[2,5-bis(2-methoxyethoxy)-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-5-[2-[2,5-bis(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]ethynyl]-4-[4-(dimethylazaniumyl)butoxy]phenoxy]propyl-trimethylazanium is COCCOc1cc(C#Cc2cc(OCCC[N+](C)(C)C)c(C#Cc3cc(OCCOC)c(C#Cc4ccc(C)cc4)cc3OCCOC)cc2OCCCC[NH+](C)C)c(OCCOC)cc1C#Cc1ccccc1.

What is the InChIKey of 3-[2-[2-[2,5-bis(2-methoxyethoxy)-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-5-[2-[2,5-bis(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]ethynyl]-4-[4-(dimethylazaniumyl)butoxy]phenoxy]propyl-trimethylazanium?

The InChIKey is CKJFUUGWGVNIEX-UHFFFAOYSA-O. The full InChI is InChI=1S/C63H75N2O10/c1-49-19-21-51(22-20-49)24-26-53-44-63(75-42-38-69-10)57(48-61(53)73-40-36-67-8)30-28-55-45-58(70-33-15-14-31-64(2)3)54(46-59(55)71-34-16-32-65(4,5)6)27-29-56-47-60(72-39-35-66-7)52(43-62(56)74-41-37-68-9)25-23-50-17-12-11-13-18-50/h11-13,17-22,43-48H,14-16,31-42H2,1-10H3/q+1/p+1.

What are the key properties of 3-[2-[2-[2,5-bis(2-methoxyethoxy)-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-5-[2-[2,5-bis(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]ethynyl]-4-[4-(dimethylazaniumyl)butoxy]phenoxy]propyl-trimethylazanium?

3-[2-[2-[2,5-bis(2-methoxyethoxy)-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-5-[2-[2,5-bis(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]ethynyl]-4-[4-(dimethylazaniumyl)butoxy]phenoxy]propyl-trimethylazanium has a molecular weight of 1021.30 g/mol, XLogP of 7.47, 27 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2,5-bis(2-methoxyethoxy)-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-5-[2-[2,5-bis(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]ethynyl]-4-[4-(dimethylazaniumyl)butoxy]phenoxy]propyl-trimethylazanium is sourced from PubChem (CID 58325867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).