2-(2-butylsulfonyloxyethylamino)ethyl butane-1-sulfonate;hydrochloride

C12H28ClNO6S2 — CID 90673520

IUPAC2-(2-butylsulfonyloxyethylamino)ethyl butane-1-sulfonate;hydrochloride
SMILESCCCCS(=O)(=O)OCCNCCOS(=O)(=O)CCCC.Cl
InChIInChI=1S/C12H27NO6S2.ClH/c1-3-5-11-20(14,15)18-9-7-13-8-10-19-21(16,17)12-6-4-2;/h13H,3-12H2,1-2H3;1H
InChIKeyYENVYWUSROCXEQ-UHFFFAOYSA-N
MW381.94 g/mol
LogP1.29
Rot. Bonds14

About 2-(2-butylsulfonyloxyethylamino)ethyl butane-1-sulfonate;hydrochloride

2-(2-butylsulfonyloxyethylamino)ethyl butane-1-sulfonate;hydrochloride (PubChem CID 90673520) has the molecular formula C12H28ClNO6S2 and a molecular weight of 381.94 g/mol. Its IUPAC name is 2-(2-butylsulfonyloxyethylamino)ethyl butane-1-sulfonate;hydrochloride.

Molecular Properties

Compound Name2-(2-butylsulfonyloxyethylamino)ethyl butane-1-sulfonate;hydrochloride
PubChem CID90673520
Molecular FormulaC12H28ClNO6S2
Molecular Weight381.94 g/mol
Exact Mass381.10
IUPAC Name2-(2-butylsulfonyloxyethylamino)ethyl butane-1-sulfonate;hydrochloride
SMILESCCCCS(=O)(=O)OCCNCCOS(=O)(=O)CCCC.Cl
InChIInChI=1S/C12H27NO6S2.ClH/c1-3-5-11-20(14,15)18-9-7-13-8-10-19-21(16,17)12-6-4-2;/h13H,3-12H2,1-2H3;1H
InChIKeyYENVYWUSROCXEQ-UHFFFAOYSA-N
XLogP1.29
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.94
LogP ≤ 51.29
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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-butylsulfonyloxyethylamino)ethyl butane-1-sulfonate;hydrochloride?
The IUPAC name of 2-(2-butylsulfonyloxyethylamino)ethyl butane-1-sulfonate;hydrochloride (CID 90673520) is 2-(2-butylsulfonyloxyethylamino)ethyl butane-1-sulfonate;hydrochloride.
What is the SMILES notation for 2-(2-butylsulfonyloxyethylamino)ethyl butane-1-sulfonate;hydrochloride?
The canonical SMILES for 2-(2-butylsulfonyloxyethylamino)ethyl butane-1-sulfonate;hydrochloride is CCCCS(=O)(=O)OCCNCCOS(=O)(=O)CCCC.Cl.
What is the InChIKey of 2-(2-butylsulfonyloxyethylamino)ethyl butane-1-sulfonate;hydrochloride?
The InChIKey is YENVYWUSROCXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO6S2.ClH/c1-3-5-11-20(14,15)18-9-7-13-8-10-19-21(16,17)12-6-4-2;/h13H,3-12H2,1-2H3;1H.
What are the key properties of 2-(2-butylsulfonyloxyethylamino)ethyl butane-1-sulfonate;hydrochloride?
2-(2-butylsulfonyloxyethylamino)ethyl butane-1-sulfonate;hydrochloride has a molecular weight of 381.94 g/mol, XLogP of 1.29, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butylsulfonyloxyethylamino)ethyl butane-1-sulfonate;hydrochloride is sourced from PubChem (CID 90673520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).