3-(3-butylsulfonyloxypropylamino)propyl butane-1-sulfonate;hydrochloride

C14H32ClNO6S2 — CID 3046110

IUPAC3-(3-butylsulfonyloxypropylamino)propyl butane-1-sulfonate;hydrochloride
SMILESCCCCS(=O)(=O)OCCCNCCCOS(=O)(=O)CCCC.Cl
InChIInChI=1S/C14H31NO6S2.ClH/c1-3-5-13-22(16,17)20-11-7-9-15-10-8-12-21-23(18,19)14-6-4-2;/h15H,3-14H2,1-2H3;1H
InChIKeyXMMGBSREZJRVBJ-UHFFFAOYSA-N
MW410.00 g/mol
LogP2.07
Rot. Bonds16

About 3-(3-butylsulfonyloxypropylamino)propyl butane-1-sulfonate;hydrochloride

3-(3-butylsulfonyloxypropylamino)propyl butane-1-sulfonate;hydrochloride (PubChem CID 3046110) has the molecular formula C14H32ClNO6S2 and a molecular weight of 410.00 g/mol. Its IUPAC name is 3-(3-butylsulfonyloxypropylamino)propyl butane-1-sulfonate;hydrochloride.

Molecular Properties

Compound Name3-(3-butylsulfonyloxypropylamino)propyl butane-1-sulfonate;hydrochloride
PubChem CID3046110
Molecular FormulaC14H32ClNO6S2
Molecular Weight410.00 g/mol
Exact Mass409.14
IUPAC Name3-(3-butylsulfonyloxypropylamino)propyl butane-1-sulfonate;hydrochloride
SMILESCCCCS(=O)(=O)OCCCNCCCOS(=O)(=O)CCCC.Cl
InChIInChI=1S/C14H31NO6S2.ClH/c1-3-5-13-22(16,17)20-11-7-9-15-10-8-12-21-23(18,19)14-6-4-2;/h15H,3-14H2,1-2H3;1H
InChIKeyXMMGBSREZJRVBJ-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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Related Compounds

Improsulfan Hydrochloride
CID 5284401
Improsulfan
CID 18949
1-Propanol, 3,3'-iminodi-, diethanesulfonate (ester), hydrochloride
CID 3041074
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)-, dipropanesulfonate (ester), hydrochloride
CID 43700
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-butylsulfonyloxypropylamino)propyl butane-1-sulfonate;hydrochloride?
The IUPAC name of 3-(3-butylsulfonyloxypropylamino)propyl butane-1-sulfonate;hydrochloride (CID 3046110) is 3-(3-butylsulfonyloxypropylamino)propyl butane-1-sulfonate;hydrochloride.
What is the SMILES notation for 3-(3-butylsulfonyloxypropylamino)propyl butane-1-sulfonate;hydrochloride?
The canonical SMILES for 3-(3-butylsulfonyloxypropylamino)propyl butane-1-sulfonate;hydrochloride is CCCCS(=O)(=O)OCCCNCCCOS(=O)(=O)CCCC.Cl.
What is the InChIKey of 3-(3-butylsulfonyloxypropylamino)propyl butane-1-sulfonate;hydrochloride?
The InChIKey is XMMGBSREZJRVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NO6S2.ClH/c1-3-5-13-22(16,17)20-11-7-9-15-10-8-12-21-23(18,19)14-6-4-2;/h15H,3-14H2,1-2H3;1H.
What are the key properties of 3-(3-butylsulfonyloxypropylamino)propyl butane-1-sulfonate;hydrochloride?
3-(3-butylsulfonyloxypropylamino)propyl butane-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 3-(3-butylsulfonyloxypropylamino)propyl butane-1-sulfonate;hydrochloride is sourced from PubChem (CID 3046110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).