trisodium;bis(2-(2-dodecoxyethoxy)ethanol);phosphate

C32H68Na3O10P — CID 173332981

About trisodium;bis(2-(2-dodecoxyethoxy)ethanol);phosphate

trisodium;bis(2-(2-dodecoxyethoxy)ethanol);phosphate (PubChem CID 173332981) has the molecular formula C32H68Na3O10P and a molecular weight of 712.83 g/mol. Its IUPAC name is trisodium;bis(2-(2-dodecoxyethoxy)ethanol);phosphate.

Molecular Properties

• Compound Name: trisodium;bis(2-(2-dodecoxyethoxy)ethanol);phosphate
• PubChem CID: 173332981
• Molecular Formula: C32H68Na3O10P
• Molecular Weight: 712.83 g/mol
• Exact Mass: 712.42
• IUPAC Name: trisodium;bis(2-(2-dodecoxyethoxy)ethanol);phosphate
• SMILES: CCCCCCCCCCCCOCCOCCO.CCCCCCCCCCCCOCCOCCO.O=P([O-])([O-])[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/2C16H34O3.3Na.H3O4P/c2*1-2-3-4-5-6-7-8-9-10-11-13-18-15-16-19-14-12-17;;;;1-5(2,3)4/h2*17H,2-16H2,1H3;;;;(H3,1,2,3,4)/q;;3*+1;/p-3
• InChIKey: QTRUFZPYJPVRPI-UHFFFAOYSA-K
• XLogP: -3.95
• TPSA: 163.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 32
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	712.83
LogP ≤ 5	-3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;bis(2-(2-dodecoxyethoxy)ethanol);phosphate?

The IUPAC name of trisodium;bis(2-(2-dodecoxyethoxy)ethanol);phosphate (CID 173332981) is trisodium;bis(2-(2-dodecoxyethoxy)ethanol);phosphate.

What is the SMILES notation for trisodium;bis(2-(2-dodecoxyethoxy)ethanol);phosphate?

The canonical SMILES for trisodium;bis(2-(2-dodecoxyethoxy)ethanol);phosphate is CCCCCCCCCCCCOCCOCCO.CCCCCCCCCCCCOCCOCCO.O=P([O-])([O-])[O-].[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;bis(2-(2-dodecoxyethoxy)ethanol);phosphate?

The InChIKey is QTRUFZPYJPVRPI-UHFFFAOYSA-K. The full InChI is InChI=1S/2C16H34O3.3Na.H3O4P/c2*1-2-3-4-5-6-7-8-9-10-11-13-18-15-16-19-14-12-17;;;;1-5(2,3)4/h2*17H,2-16H2,1H3;;;;(H3,1,2,3,4)/q;;3*+1;/p-3.

What are the key properties of trisodium;bis(2-(2-dodecoxyethoxy)ethanol);phosphate?

trisodium;bis(2-(2-dodecoxyethoxy)ethanol);phosphate has a molecular weight of 712.83 g/mol, XLogP of -3.95, 32 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;bis(2-(2-dodecoxyethoxy)ethanol);phosphate is sourced from PubChem (CID 173332981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).