sodium 3-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonate

C13H28NNaO7S — CID 59123638

IUPACsodium 3-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonate
SMILESCN(C)CCOCCOCCOCCOCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H29NO7S.Na/c1-14(2)4-6-19-8-10-21-12-11-20-9-7-18-5-3-13-22(15,16)17;/h3-13H2,1-2H3,(H,15,16,17);/q;+1/p-1
InChIKeyMZFKPPDUHBDXRZ-UHFFFAOYSA-M
MW365.42 g/mol
LogP-3.45
Rot. Bonds16

About sodium 3-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonate

sodium 3-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonate (PubChem CID 59123638) has the molecular formula C13H28NNaO7S and a molecular weight of 365.42 g/mol. Its IUPAC name is sodium 3-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonate
PubChem CID59123638
Molecular FormulaC13H28NNaO7S
Molecular Weight365.42 g/mol
Exact Mass365.15
IUPAC Namesodium 3-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonate
SMILESCN(C)CCOCCOCCOCCOCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H29NO7S.Na/c1-14(2)4-6-19-8-10-21-12-11-20-9-7-18-5-3-13-22(15,16)17;/h3-13H2,1-2H3,(H,15,16,17);/q;+1/p-1
InChIKeyMZFKPPDUHBDXRZ-UHFFFAOYSA-M
XLogP-3.45
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 5-3.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonate?
The IUPAC name of sodium 3-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonate (CID 59123638) is sodium 3-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonate.
What is the SMILES notation for sodium 3-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonate?
The canonical SMILES for sodium 3-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonate is CN(C)CCOCCOCCOCCOCCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonate?
The InChIKey is MZFKPPDUHBDXRZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H29NO7S.Na/c1-14(2)4-6-19-8-10-21-12-11-20-9-7-18-5-3-13-22(15,16)17;/h3-13H2,1-2H3,(H,15,16,17);/q;+1/p-1.
What are the key properties of sodium 3-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonate?
sodium 3-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonate has a molecular weight of 365.42 g/mol, XLogP of -3.45, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonate is sourced from PubChem (CID 59123638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).