sodium 4-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonate

C14H30NNaO7S — CID 20751067

IUPACsodium 4-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonate
SMILESCN(C)CCOCCOCCOCCOCCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H31NO7S.Na/c1-15(2)5-7-20-9-11-22-13-12-21-10-8-19-6-3-4-14-23(16,17)18;/h3-14H2,1-2H3,(H,16,17,18);/q;+1/p-1
InChIKeyICFDFXHLYSWVDP-UHFFFAOYSA-M
MW379.45 g/mol
LogP-3.06
Rot. Bonds17

About sodium 4-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonate

sodium 4-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonate (PubChem CID 20751067) has the molecular formula C14H30NNaO7S and a molecular weight of 379.45 g/mol. Its IUPAC name is sodium 4-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonate.

Molecular Properties

Compound Namesodium 4-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonate
PubChem CID20751067
Molecular FormulaC14H30NNaO7S
Molecular Weight379.45 g/mol
Exact Mass379.16
IUPAC Namesodium 4-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonate
SMILESCN(C)CCOCCOCCOCCOCCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H31NO7S.Na/c1-15(2)5-7-20-9-11-22-13-12-21-10-8-19-6-3-4-14-23(16,17)18;/h3-14H2,1-2H3,(H,16,17,18);/q;+1/p-1
InChIKeyICFDFXHLYSWVDP-UHFFFAOYSA-M
XLogP-3.06
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 5-3.06
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'}

Analyze sodium 4-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 4-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonate?
The IUPAC name of sodium 4-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonate (CID 20751067) is sodium 4-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonate.
What is the SMILES notation for sodium 4-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonate?
The canonical SMILES for sodium 4-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonate is CN(C)CCOCCOCCOCCOCCCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 4-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonate?
The InChIKey is ICFDFXHLYSWVDP-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H31NO7S.Na/c1-15(2)5-7-20-9-11-22-13-12-21-10-8-19-6-3-4-14-23(16,17)18;/h3-14H2,1-2H3,(H,16,17,18);/q;+1/p-1.
What are the key properties of sodium 4-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonate?
sodium 4-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonate has a molecular weight of 379.45 g/mol, XLogP of -3.06, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonate is sourced from PubChem (CID 20751067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).