2-(2-pentylsulfonyloxyethylamino)ethyl pentane-1-sulfonate;hydrochloride

C14H32ClNO6S2 — CID 90673521

IUPAC2-(2-pentylsulfonyloxyethylamino)ethyl pentane-1-sulfonate;hydrochloride
SMILESCCCCCS(=O)(=O)OCCNCCOS(=O)(=O)CCCCC.Cl
InChIInChI=1S/C14H31NO6S2.ClH/c1-3-5-7-13-22(16,17)20-11-9-15-10-12-21-23(18,19)14-8-6-4-2;/h15H,3-14H2,1-2H3;1H
InChIKeyBVXQYSLUMZZZJJ-UHFFFAOYSA-N
MW410.00 g/mol
LogP2.07
Rot. Bonds16

About 2-(2-pentylsulfonyloxyethylamino)ethyl pentane-1-sulfonate;hydrochloride

2-(2-pentylsulfonyloxyethylamino)ethyl pentane-1-sulfonate;hydrochloride (PubChem CID 90673521) has the molecular formula C14H32ClNO6S2 and a molecular weight of 410.00 g/mol. Its IUPAC name is 2-(2-pentylsulfonyloxyethylamino)ethyl pentane-1-sulfonate;hydrochloride.

Molecular Properties

Compound Name2-(2-pentylsulfonyloxyethylamino)ethyl pentane-1-sulfonate;hydrochloride
PubChem CID90673521
Molecular FormulaC14H32ClNO6S2
Molecular Weight410.00 g/mol
Exact Mass409.14
IUPAC Name2-(2-pentylsulfonyloxyethylamino)ethyl pentane-1-sulfonate;hydrochloride
SMILESCCCCCS(=O)(=O)OCCNCCOS(=O)(=O)CCCCC.Cl
InChIInChI=1S/C14H31NO6S2.ClH/c1-3-5-7-13-22(16,17)20-11-9-15-10-12-21-23(18,19)14-8-6-4-2;/h15H,3-14H2,1-2H3;1H
InChIKeyBVXQYSLUMZZZJJ-UHFFFAOYSA-N
XLogP2.07
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.00
LogP ≤ 52.07
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-pentylsulfonyloxyethylamino)ethyl pentane-1-sulfonate;hydrochloride?
The IUPAC name of 2-(2-pentylsulfonyloxyethylamino)ethyl pentane-1-sulfonate;hydrochloride (CID 90673521) is 2-(2-pentylsulfonyloxyethylamino)ethyl pentane-1-sulfonate;hydrochloride.
What is the SMILES notation for 2-(2-pentylsulfonyloxyethylamino)ethyl pentane-1-sulfonate;hydrochloride?
The canonical SMILES for 2-(2-pentylsulfonyloxyethylamino)ethyl pentane-1-sulfonate;hydrochloride is CCCCCS(=O)(=O)OCCNCCOS(=O)(=O)CCCCC.Cl.
What is the InChIKey of 2-(2-pentylsulfonyloxyethylamino)ethyl pentane-1-sulfonate;hydrochloride?
The InChIKey is BVXQYSLUMZZZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NO6S2.ClH/c1-3-5-7-13-22(16,17)20-11-9-15-10-12-21-23(18,19)14-8-6-4-2;/h15H,3-14H2,1-2H3;1H.
What are the key properties of 2-(2-pentylsulfonyloxyethylamino)ethyl pentane-1-sulfonate;hydrochloride?
2-(2-pentylsulfonyloxyethylamino)ethyl pentane-1-sulfonate;hydrochloride has a molecular weight of 410.00 g/mol, XLogP of 2.07, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pentylsulfonyloxyethylamino)ethyl pentane-1-sulfonate;hydrochloride is sourced from PubChem (CID 90673521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).