2-[10-[2-[dimethyl-(2-oxo-2-propoxyethyl)azaniumyl]ethoxy]decoxy]ethyl-dimethyl-(2-oxo-2-propoxyethyl)azanium dibromide

C28H58Br2N2O6 — CID 3083817

About 2-[10-[2-[dimethyl-(2-oxo-2-propoxyethyl)azaniumyl]ethoxy]decoxy]ethyl-dimethyl-(2-oxo-2-propoxyethyl)azanium dibromide

2-[10-[2-[dimethyl-(2-oxo-2-propoxyethyl)azaniumyl]ethoxy]decoxy]ethyl-dimethyl-(2-oxo-2-propoxyethyl)azanium dibromide (PubChem CID 3083817) has the molecular formula C28H58Br2N2O6 and a molecular weight of 678.59 g/mol. Its IUPAC name is 2-[10-[2-[dimethyl-(2-oxo-2-propoxyethyl)azaniumyl]ethoxy]decoxy]ethyl-dimethyl-(2-oxo-2-propoxyethyl)azanium dibromide.

Molecular Properties

• Compound Name: 2-[10-[2-[dimethyl-(2-oxo-2-propoxyethyl)azaniumyl]ethoxy]decoxy]ethyl-dimethyl-(2-oxo-2-propoxyethyl)azanium dibromide
• PubChem CID: 3083817
• Molecular Formula: C28H58Br2N2O6
• Molecular Weight: 678.59 g/mol
• Exact Mass: 676.27
• IUPAC Name: 2-[10-[2-[dimethyl-(2-oxo-2-propoxyethyl)azaniumyl]ethoxy]decoxy]ethyl-dimethyl-(2-oxo-2-propoxyethyl)azanium dibromide
• SMILES: CCCOC(=O)C[N+](C)(C)CCOCCCCCCCCCCOCC[N+](C)(C)CC(=O)OCCC.[Br-].[Br-]
• InChI: InChI=1S/C28H58N2O6.2BrH/c1-7-19-35-27(31)25-29(3,4)17-23-33-21-15-13-11-9-10-12-14-16-22-34-24-18-30(5,6)26-28(32)36-20-8-2;;/h7-26H2,1-6H3;2*1H/q+2;;/p-2
• InChIKey: NTFMBPFLMRHOBD-UHFFFAOYSA-L
• XLogP: -1.79
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 25
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.59
LogP ≤ 5	-1.79
H-Bond Donors ≤ 5	0
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[10-[2-[dimethyl-(2-oxo-2-propoxyethyl)azaniumyl]ethoxy]decoxy]ethyl-dimethyl-(2-oxo-2-propoxyethyl)azanium dibromide?

The IUPAC name of 2-[10-[2-[dimethyl-(2-oxo-2-propoxyethyl)azaniumyl]ethoxy]decoxy]ethyl-dimethyl-(2-oxo-2-propoxyethyl)azanium dibromide (CID 3083817) is 2-[10-[2-[dimethyl-(2-oxo-2-propoxyethyl)azaniumyl]ethoxy]decoxy]ethyl-dimethyl-(2-oxo-2-propoxyethyl)azanium dibromide.

What is the SMILES notation for 2-[10-[2-[dimethyl-(2-oxo-2-propoxyethyl)azaniumyl]ethoxy]decoxy]ethyl-dimethyl-(2-oxo-2-propoxyethyl)azanium dibromide?

The canonical SMILES for 2-[10-[2-[dimethyl-(2-oxo-2-propoxyethyl)azaniumyl]ethoxy]decoxy]ethyl-dimethyl-(2-oxo-2-propoxyethyl)azanium dibromide is CCCOC(=O)C[N+](C)(C)CCOCCCCCCCCCCOCC[N+](C)(C)CC(=O)OCCC.[Br-].[Br-].

What is the InChIKey of 2-[10-[2-[dimethyl-(2-oxo-2-propoxyethyl)azaniumyl]ethoxy]decoxy]ethyl-dimethyl-(2-oxo-2-propoxyethyl)azanium dibromide?

The InChIKey is NTFMBPFLMRHOBD-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H58N2O6.2BrH/c1-7-19-35-27(31)25-29(3,4)17-23-33-21-15-13-11-9-10-12-14-16-22-34-24-18-30(5,6)26-28(32)36-20-8-2;;/h7-26H2,1-6H3;2*1H/q+2;;/p-2.

What are the key properties of 2-[10-[2-[dimethyl-(2-oxo-2-propoxyethyl)azaniumyl]ethoxy]decoxy]ethyl-dimethyl-(2-oxo-2-propoxyethyl)azanium dibromide?

2-[10-[2-[dimethyl-(2-oxo-2-propoxyethyl)azaniumyl]ethoxy]decoxy]ethyl-dimethyl-(2-oxo-2-propoxyethyl)azanium dibromide has a molecular weight of 678.59 g/mol, XLogP of -1.79, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10-[2-[dimethyl-(2-oxo-2-propoxyethyl)azaniumyl]ethoxy]decoxy]ethyl-dimethyl-(2-oxo-2-propoxyethyl)azanium dibromide is sourced from PubChem (CID 3083817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).