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

C63H74N2O12+2 — CID 58325874

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

3-[5-[2-[2,5-bis(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]ethynyl]-2-[2-[4-[2-(4-carboxyphenyl)ethynyl]-2,5-bis(2-methoxyethoxy)phenyl]ethynyl]-4-[4-(dimethylazaniumyl)butoxy]phenoxy]propyl-trimethylazanium (PubChem CID 58325874) has the molecular formula C63H74N2O12+2 and a molecular weight of 1051.29 g/mol. Its IUPAC name is 3-[5-[2-[2,5-bis(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]ethynyl]-2-[2-[4-[2-(4-carboxyphenyl)ethynyl]-2,5-bis(2-methoxyethoxy)phenyl]ethynyl]-4-[4-(dimethylazaniumyl)butoxy]phenoxy]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[5-[2-[2,5-bis(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]ethynyl]-2-[2-[4-[2-(4-carboxyphenyl)ethynyl]-2,5-bis(2-methoxyethoxy)phenyl]ethynyl]-4-[4-(dimethylazaniumyl)butoxy]phenoxy]propyl-trimethylazanium
• PubChem CID: 58325874
• Molecular Formula: C63H74N2O12+2
• Molecular Weight: 1051.29 g/mol
• Exact Mass: 1050.52
• IUPAC Name: 3-[5-[2-[2,5-bis(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]ethynyl]-2-[2-[4-[2-(4-carboxyphenyl)ethynyl]-2,5-bis(2-methoxyethoxy)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(=O)O)cc4)cc3OCCOC)cc2OCCCC[NH+](C)C)c(OCCOC)cc1C#Cc1ccccc1
• InChI: InChI=1S/C63H72N2O12/c1-64(2)30-13-14-32-72-57-44-54(27-29-56-47-60(75-39-35-69-7)52(43-62(56)77-41-37-71-9)25-21-49-18-22-50(23-19-49)63(66)67)58(73-33-15-31-65(3,4)5)45-53(57)26-28-55-46-59(74-38-34-68-6)51(42-61(55)76-40-36-70-8)24-20-48-16-11-10-12-17-48/h10-12,16-19,22-23,42-47H,13-15,30-41H2,1-9H3/p+2
• InChIKey: WGKJRAQQYISQRO-UHFFFAOYSA-P
• XLogP: 6.86
• TPSA: 134.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.29
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 3-[5-[2-[2,5-bis(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]ethynyl]-2-[2-[4-[2-(4-carboxyphenyl)ethynyl]-2,5-bis(2-methoxyethoxy)phenyl]ethynyl]-4-[4-(dimethylazaniumyl)butoxy]phenoxy]propyl-trimethylazanium (CID 58325874) is 3-[5-[2-[2,5-bis(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]ethynyl]-2-[2-[4-[2-(4-carboxyphenyl)ethynyl]-2,5-bis(2-methoxyethoxy)phenyl]ethynyl]-4-[4-(dimethylazaniumyl)butoxy]phenoxy]propyl-trimethylazanium.

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

The canonical SMILES for 3-[5-[2-[2,5-bis(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]ethynyl]-2-[2-[4-[2-(4-carboxyphenyl)ethynyl]-2,5-bis(2-methoxyethoxy)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(=O)O)cc4)cc3OCCOC)cc2OCCCC[NH+](C)C)c(OCCOC)cc1C#Cc1ccccc1.

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

The InChIKey is WGKJRAQQYISQRO-UHFFFAOYSA-P. The full InChI is InChI=1S/C63H72N2O12/c1-64(2)30-13-14-32-72-57-44-54(27-29-56-47-60(75-39-35-69-7)52(43-62(56)77-41-37-71-9)25-21-49-18-22-50(23-19-49)63(66)67)58(73-33-15-31-65(3,4)5)45-53(57)26-28-55-46-59(74-38-34-68-6)51(42-61(55)76-40-36-70-8)24-20-48-16-11-10-12-17-48/h10-12,16-19,22-23,42-47H,13-15,30-41H2,1-9H3/p+2.

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

3-[5-[2-[2,5-bis(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]ethynyl]-2-[2-[4-[2-(4-carboxyphenyl)ethynyl]-2,5-bis(2-methoxyethoxy)phenyl]ethynyl]-4-[4-(dimethylazaniumyl)butoxy]phenoxy]propyl-trimethylazanium has a molecular weight of 1051.29 g/mol, XLogP of 6.86, 28 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[2,5-bis(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]ethynyl]-2-[2-[4-[2-(4-carboxyphenyl)ethynyl]-2,5-bis(2-methoxyethoxy)phenyl]ethynyl]-4-[4-(dimethylazaniumyl)butoxy]phenoxy]propyl-trimethylazanium is sourced from PubChem (CID 58325874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).