2-[2-(2-bromoethoxy)-5-[(6-ethoxy-6-oxohexyl)carbamoyl]-3-[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethylazanium

C33H60BrN3O6+2 — CID 23655132

About 2-[2-(2-bromoethoxy)-5-[(6-ethoxy-6-oxohexyl)carbamoyl]-3-[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethylazanium

2-[2-(2-bromoethoxy)-5-[(6-ethoxy-6-oxohexyl)carbamoyl]-3-[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethylazanium (PubChem CID 23655132) has the molecular formula C33H60BrN3O6+2 and a molecular weight of 674.76 g/mol. Its IUPAC name is 2-[2-(2-bromoethoxy)-5-[(6-ethoxy-6-oxohexyl)carbamoyl]-3-[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethylazanium.

Molecular Properties

• Compound Name: 2-[2-(2-bromoethoxy)-5-[(6-ethoxy-6-oxohexyl)carbamoyl]-3-[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethylazanium
• PubChem CID: 23655132
• Molecular Formula: C33H60BrN3O6+2
• Molecular Weight: 674.76 g/mol
• Exact Mass: 673.37
• IUPAC Name: 2-[2-(2-bromoethoxy)-5-[(6-ethoxy-6-oxohexyl)carbamoyl]-3-[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethylazanium
• SMILES: CCOC(=O)CCCCCNC(=O)c1cc(OCC[N+](CC)(CC)CC)c(OCCBr)c(OCC[N+](CC)(CC)CC)c1
• InChI: InChI=1S/C33H59BrN3O6/c1-8-36(9-2,10-3)21-24-41-29-26-28(33(39)35-20-17-15-16-18-31(38)40-14-7)27-30(32(29)43-23-19-34)42-25-22-37(11-4,12-5)13-6/h26-27H,8-25H2,1-7H3/q+1/p+1
• InChIKey: LVZPJAOCILRVSW-UHFFFAOYSA-O
• XLogP: 5.82
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 25
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.76
LogP ≤ 5	5.82
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromoethoxy)-5-[(6-ethoxy-6-oxohexyl)carbamoyl]-3-[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethylazanium?

The IUPAC name of 2-[2-(2-bromoethoxy)-5-[(6-ethoxy-6-oxohexyl)carbamoyl]-3-[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethylazanium (CID 23655132) is 2-[2-(2-bromoethoxy)-5-[(6-ethoxy-6-oxohexyl)carbamoyl]-3-[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethylazanium.

What is the SMILES notation for 2-[2-(2-bromoethoxy)-5-[(6-ethoxy-6-oxohexyl)carbamoyl]-3-[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethylazanium?

The canonical SMILES for 2-[2-(2-bromoethoxy)-5-[(6-ethoxy-6-oxohexyl)carbamoyl]-3-[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethylazanium is CCOC(=O)CCCCCNC(=O)c1cc(OCC[N+](CC)(CC)CC)c(OCCBr)c(OCC[N+](CC)(CC)CC)c1.

What is the InChIKey of 2-[2-(2-bromoethoxy)-5-[(6-ethoxy-6-oxohexyl)carbamoyl]-3-[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethylazanium?

The InChIKey is LVZPJAOCILRVSW-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H59BrN3O6/c1-8-36(9-2,10-3)21-24-41-29-26-28(33(39)35-20-17-15-16-18-31(38)40-14-7)27-30(32(29)43-23-19-34)42-25-22-37(11-4,12-5)13-6/h26-27H,8-25H2,1-7H3/q+1/p+1.

What are the key properties of 2-[2-(2-bromoethoxy)-5-[(6-ethoxy-6-oxohexyl)carbamoyl]-3-[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethylazanium?

2-[2-(2-bromoethoxy)-5-[(6-ethoxy-6-oxohexyl)carbamoyl]-3-[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethylazanium has a molecular weight of 674.76 g/mol, XLogP of 5.82, 25 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-bromoethoxy)-5-[(6-ethoxy-6-oxohexyl)carbamoyl]-3-[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethylazanium is sourced from PubChem (CID 23655132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).