3-(3-ethylsulfonyloxypropylamino)propyl ethanesulfonate;hydrochloride

C10H24ClNO6S2 — CID 3041074

IUPAC3-(3-ethylsulfonyloxypropylamino)propyl ethanesulfonate;hydrochloride
SMILESCCS(=O)(=O)OCCCNCCCOS(=O)(=O)CC.Cl
InChIInChI=1S/C10H23NO6S2.ClH/c1-3-18(12,13)16-9-5-7-11-8-6-10-17-19(14,15)4-2;/h11H,3-10H2,1-2H3;1H
InChIKeyAGAJDJRXIMCJFZ-UHFFFAOYSA-N
MW353.89 g/mol
LogP0.51
Rot. Bonds12

About 3-(3-ethylsulfonyloxypropylamino)propyl ethanesulfonate;hydrochloride

3-(3-ethylsulfonyloxypropylamino)propyl ethanesulfonate;hydrochloride (PubChem CID 3041074) has the molecular formula C10H24ClNO6S2 and a molecular weight of 353.89 g/mol. Its IUPAC name is 3-(3-ethylsulfonyloxypropylamino)propyl ethanesulfonate;hydrochloride.

Molecular Properties

Compound Name3-(3-ethylsulfonyloxypropylamino)propyl ethanesulfonate;hydrochloride
PubChem CID3041074
Molecular FormulaC10H24ClNO6S2
Molecular Weight353.89 g/mol
Exact Mass353.07
IUPAC Name3-(3-ethylsulfonyloxypropylamino)propyl ethanesulfonate;hydrochloride
SMILESCCS(=O)(=O)OCCCNCCCOS(=O)(=O)CC.Cl
InChIInChI=1S/C10H23NO6S2.ClH/c1-3-18(12,13)16-9-5-7-11-8-6-10-17-19(14,15)4-2;/h11H,3-10H2,1-2H3;1H
InChIKeyAGAJDJRXIMCJFZ-UHFFFAOYSA-N
XLogP0.51
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 50.51
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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Related Compounds

Improsulfan Hydrochloride
CID 5284401
Improsulfan
CID 18949
Unii-ghx2mnt176
CID 18948
1-Propanol, 3,3'-iminodi-, dipropanesulfonate (ester), hydrochloride
CID 3046108
Azanediyldi(ethane-2,1-diyl) diethane-1-sulfonate--hydrogen chloride (1/1)
CID 31880
Ethanol, 2,2'-iminodi-, dibutanesulfonate (ester), hydrochloride
CID 43684
Ethanol, 2,2'-iminodi-, dipentanesulfonate (ester), hydrochloride
CID 43686
1-Hexanol, 6-((3-hydroxypropyl)amino)-, diethanesulfonate (ester), hydrochloride
CID 43698
1-Propanol, 3,3'-iminodi-, dibutanesulfonate (ester), hydrochloride
CID 3046110
2,2'-Iminodiethanol dipropanesulfonate hydrochloride
CID 24837998
3-(3-Propylsulfonyloxypropylamino)propyl butane-1-sulfonate;hydrochloride
CID 90673522
2-(2-Ethylsulfonyloxyethylamino)ethyl ethanesulfonate;hydrochloride
CID 90673519

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylsulfonyloxypropylamino)propyl ethanesulfonate;hydrochloride?
The IUPAC name of 3-(3-ethylsulfonyloxypropylamino)propyl ethanesulfonate;hydrochloride (CID 3041074) is 3-(3-ethylsulfonyloxypropylamino)propyl ethanesulfonate;hydrochloride.
What is the SMILES notation for 3-(3-ethylsulfonyloxypropylamino)propyl ethanesulfonate;hydrochloride?
The canonical SMILES for 3-(3-ethylsulfonyloxypropylamino)propyl ethanesulfonate;hydrochloride is CCS(=O)(=O)OCCCNCCCOS(=O)(=O)CC.Cl.
What is the InChIKey of 3-(3-ethylsulfonyloxypropylamino)propyl ethanesulfonate;hydrochloride?
The InChIKey is AGAJDJRXIMCJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23NO6S2.ClH/c1-3-18(12,13)16-9-5-7-11-8-6-10-17-19(14,15)4-2;/h11H,3-10H2,1-2H3;1H.
What are the key properties of 3-(3-ethylsulfonyloxypropylamino)propyl ethanesulfonate;hydrochloride?
3-(3-ethylsulfonyloxypropylamino)propyl ethanesulfonate;hydrochloride has a molecular weight of 353.89 g/mol, XLogP of 0.51, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylsulfonyloxypropylamino)propyl ethanesulfonate;hydrochloride is sourced from PubChem (CID 3041074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).