4-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid

C14H31NO7S — CID 20751068

IUPAC4-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid
SMILESCN(C)CCOCCOCCOCCOCCCCS(=O)(=O)O
InChIInChI=1S/C14H31NO7S/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)
InChIKeyKMJZBMHRSBNAQS-UHFFFAOYSA-N
MW357.47 g/mol
LogP0.28
Rot. Bonds17

About 4-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid

4-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid (PubChem CID 20751068) has the molecular formula C14H31NO7S and a molecular weight of 357.47 g/mol. Its IUPAC name is 4-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid
PubChem CID20751068
Molecular FormulaC14H31NO7S
Molecular Weight357.47 g/mol
Exact Mass357.18
IUPAC Name4-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid
SMILESCN(C)CCOCCOCCOCCOCCCCS(=O)(=O)O
InChIInChI=1S/C14H31NO7S/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)
InChIKeyKMJZBMHRSBNAQS-UHFFFAOYSA-N
XLogP0.28
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid?
The IUPAC name of 4-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid (CID 20751068) is 4-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid.
What is the SMILES notation for 4-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid?
The canonical SMILES for 4-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid is CN(C)CCOCCOCCOCCOCCCCS(=O)(=O)O.
What is the InChIKey of 4-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid?
The InChIKey is KMJZBMHRSBNAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NO7S/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).
What are the key properties of 4-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid?
4-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid has a molecular weight of 357.47 g/mol, XLogP of 0.28, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid is sourced from PubChem (CID 20751068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).