sodium 4-[2-[2-[2-[2-[methyl(propyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonate

C16H34NNaO7S — CID 22096084

IUPACsodium 4-[2-[2-[2-[2-[methyl(propyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonate
SMILESCCCN(C)CCOCCOCCOCCOCCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C16H35NO7S.Na/c1-3-6-17(2)7-9-22-11-13-24-15-14-23-12-10-21-8-4-5-16-25(18,19)20;/h3-16H2,1-2H3,(H,18,19,20);/q;+1/p-1
InChIKeyYXQRAYFBJPLKAD-UHFFFAOYSA-M
MW407.51 g/mol
LogP-2.28
Rot. Bonds19

About sodium 4-[2-[2-[2-[2-[methyl(propyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonate

sodium 4-[2-[2-[2-[2-[methyl(propyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonate (PubChem CID 22096084) has the molecular formula C16H34NNaO7S and a molecular weight of 407.51 g/mol. Its IUPAC name is sodium 4-[2-[2-[2-[2-[methyl(propyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonate.

Molecular Properties

Compound Namesodium 4-[2-[2-[2-[2-[methyl(propyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonate
PubChem CID22096084
Molecular FormulaC16H34NNaO7S
Molecular Weight407.51 g/mol
Exact Mass407.20
IUPAC Namesodium 4-[2-[2-[2-[2-[methyl(propyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonate
SMILESCCCN(C)CCOCCOCCOCCOCCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C16H35NO7S.Na/c1-3-6-17(2)7-9-22-11-13-24-15-14-23-12-10-21-8-4-5-16-25(18,19)20;/h3-16H2,1-2H3,(H,18,19,20);/q;+1/p-1
InChIKeyYXQRAYFBJPLKAD-UHFFFAOYSA-M
XLogP-2.28
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 5-2.28
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 4-[2-[2-[2-[2-[methyl(propyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonate?
The IUPAC name of sodium 4-[2-[2-[2-[2-[methyl(propyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonate (CID 22096084) is sodium 4-[2-[2-[2-[2-[methyl(propyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonate.
What is the SMILES notation for sodium 4-[2-[2-[2-[2-[methyl(propyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonate?
The canonical SMILES for sodium 4-[2-[2-[2-[2-[methyl(propyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonate is CCCN(C)CCOCCOCCOCCOCCCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 4-[2-[2-[2-[2-[methyl(propyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonate?
The InChIKey is YXQRAYFBJPLKAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H35NO7S.Na/c1-3-6-17(2)7-9-22-11-13-24-15-14-23-12-10-21-8-4-5-16-25(18,19)20;/h3-16H2,1-2H3,(H,18,19,20);/q;+1/p-1.
What are the key properties of sodium 4-[2-[2-[2-[2-[methyl(propyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonate?
sodium 4-[2-[2-[2-[2-[methyl(propyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonate has a molecular weight of 407.51 g/mol, XLogP of -2.28, 19 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-[methyl(propyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonate is sourced from PubChem (CID 22096084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).