sodium 2-[2-[1-[1-[1-(1-pentadecoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]ethoxy]ethyl sulfate

C31H63NaO10S — CID 102426084

About sodium 2-[2-[1-[1-[1-(1-pentadecoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]ethoxy]ethyl sulfate

sodium 2-[2-[1-[1-[1-(1-pentadecoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]ethoxy]ethyl sulfate (PubChem CID 102426084) has the molecular formula C31H63NaO10S and a molecular weight of 650.89 g/mol. Its IUPAC name is sodium 2-[2-[1-[1-[1-(1-pentadecoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]ethoxy]ethyl sulfate.

Molecular Properties

• Compound Name: sodium 2-[2-[1-[1-[1-(1-pentadecoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]ethoxy]ethyl sulfate
• PubChem CID: 102426084
• Molecular Formula: C31H63NaO10S
• Molecular Weight: 650.89 g/mol
• Exact Mass: 650.40
• IUPAC Name: sodium 2-[2-[1-[1-[1-(1-pentadecoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]ethoxy]ethyl sulfate
• SMILES: CCCCCCCCCCCCCCCOCC(C)OCC(C)OCC(C)OCC(C)OCCOCCOS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C31H64O10S.Na/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36-24-28(2)38-26-30(4)40-27-31(5)39-25-29(3)37-22-20-35-21-23-41-42(32,33)34;/h28-31H,6-27H2,1-5H3,(H,32,33,34);/q;+1/p-1
• InChIKey: VVKBHELOUPOUES-UHFFFAOYSA-M
• XLogP: 3.21
• TPSA: 121.81 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 33
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.89
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-[1-[1-[1-(1-pentadecoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]ethoxy]ethyl sulfate?

The IUPAC name of sodium 2-[2-[1-[1-[1-(1-pentadecoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]ethoxy]ethyl sulfate (CID 102426084) is sodium 2-[2-[1-[1-[1-(1-pentadecoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]ethoxy]ethyl sulfate.

What is the SMILES notation for sodium 2-[2-[1-[1-[1-(1-pentadecoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]ethoxy]ethyl sulfate?

The canonical SMILES for sodium 2-[2-[1-[1-[1-(1-pentadecoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]ethoxy]ethyl sulfate is CCCCCCCCCCCCCCCOCC(C)OCC(C)OCC(C)OCC(C)OCCOCCOS(=O)(=O)[O-].[Na+].

What is the InChIKey of sodium 2-[2-[1-[1-[1-(1-pentadecoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]ethoxy]ethyl sulfate?

The InChIKey is VVKBHELOUPOUES-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H64O10S.Na/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36-24-28(2)38-26-30(4)40-27-31(5)39-25-29(3)37-22-20-35-21-23-41-42(32,33)34;/h28-31H,6-27H2,1-5H3,(H,32,33,34);/q;+1/p-1.

What are the key properties of sodium 2-[2-[1-[1-[1-(1-pentadecoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]ethoxy]ethyl sulfate?

sodium 2-[2-[1-[1-[1-(1-pentadecoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]ethoxy]ethyl sulfate has a molecular weight of 650.89 g/mol, XLogP of 3.21, 33 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-[2-[1-[1-[1-(1-pentadecoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]ethoxy]ethyl sulfate is sourced from PubChem (CID 102426084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).