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

C8H18NNaO4S — CID 20612926

IUPACsodium 4-[2-(dimethylamino)ethoxy]butane-1-sulfonate
SMILESCN(C)CCOCCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H19NO4S.Na/c1-9(2)5-7-13-6-3-4-8-14(10,11)12;/h3-8H2,1-2H3,(H,10,11,12);/q;+1/p-1
InChIKeySGMPHASJQMILQI-UHFFFAOYSA-M
MW247.29 g/mol
LogP-3.11
Rot. Bonds8

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

sodium 4-[2-(dimethylamino)ethoxy]butane-1-sulfonate (PubChem CID 20612926) has the molecular formula C8H18NNaO4S and a molecular weight of 247.29 g/mol. Its IUPAC name is sodium 4-[2-(dimethylamino)ethoxy]butane-1-sulfonate.

Molecular Properties

Compound Namesodium 4-[2-(dimethylamino)ethoxy]butane-1-sulfonate
PubChem CID20612926
Molecular FormulaC8H18NNaO4S
Molecular Weight247.29 g/mol
Exact Mass247.09
IUPAC Namesodium 4-[2-(dimethylamino)ethoxy]butane-1-sulfonate
SMILESCN(C)CCOCCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H19NO4S.Na/c1-9(2)5-7-13-6-3-4-8-14(10,11)12;/h3-8H2,1-2H3,(H,10,11,12);/q;+1/p-1
InChIKeySGMPHASJQMILQI-UHFFFAOYSA-M
XLogP-3.11
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 5-3.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(dimethylamino)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

Related Compounds

2-Ethoxyethyl(trimethyl)azanium;4,4,4-trifluorobutane-1-sulfonate
CID 139947474
N-Methyl-N-(3-sulfopropyl)morpholinium, Inner Salt
CID 4114056
4-[2-(Dimethylamino)ethoxy]butane-1-sulfonic acid
CID 20612927
Sodium 4-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonate
CID 20751067
4-[2-[2-[2-[2-(Dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid
CID 20751068
Sodium 4-[2-[2-[2-[2-[methyl(propyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonate
CID 22096084
2-[Dimethyl(2-propan-2-yloxyethyl)azaniumyl]ethanesulfonate
CID 57626797
Dimethyl-(2-propan-2-yloxyethyl)-(2-sulfoethyl)azanium
CID 57626798
N,N-bis(2-methoxyethyl)propane-2-sulfonamide
CID 58603338
3-(4-Ethylmorpholin-4-ium-4-yl)propane-1-sulfonate
CID 58616695
Sodium 3-[2-(dimethylamino)ethoxy]propane-1-sulfonate
CID 58719274
Sodium 3-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonate
CID 59123638

Frequently Asked Questions

What is the IUPAC name of sodium 4-[2-(dimethylamino)ethoxy]butane-1-sulfonate?
The IUPAC name of sodium 4-[2-(dimethylamino)ethoxy]butane-1-sulfonate (CID 20612926) is sodium 4-[2-(dimethylamino)ethoxy]butane-1-sulfonate.
What is the SMILES notation for sodium 4-[2-(dimethylamino)ethoxy]butane-1-sulfonate?
The canonical SMILES for sodium 4-[2-(dimethylamino)ethoxy]butane-1-sulfonate is CN(C)CCOCCCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 4-[2-(dimethylamino)ethoxy]butane-1-sulfonate?
The InChIKey is SGMPHASJQMILQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H19NO4S.Na/c1-9(2)5-7-13-6-3-4-8-14(10,11)12;/h3-8H2,1-2H3,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 4-[2-(dimethylamino)ethoxy]butane-1-sulfonate?
sodium 4-[2-(dimethylamino)ethoxy]butane-1-sulfonate has a molecular weight of 247.29 g/mol, XLogP of -3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[2-(dimethylamino)ethoxy]butane-1-sulfonate is sourced from PubChem (CID 20612926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).