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

C13H30ClNO6S2 — CID 90673522

IUPAC3-(3-propylsulfonyloxypropylamino)propyl butane-1-sulfonate;hydrochloride
SMILESCCCCS(=O)(=O)OCCCNCCCOS(=O)(=O)CCC.Cl
InChIInChI=1S/C13H29NO6S2.ClH/c1-3-5-13-22(17,18)20-11-7-9-14-8-6-10-19-21(15,16)12-4-2;/h14H,3-13H2,1-2H3;1H
InChIKeyJCQZNSNLNFSUCU-UHFFFAOYSA-N
MW395.97 g/mol
LogP1.68
Rot. Bonds15

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

3-(3-propylsulfonyloxypropylamino)propyl butane-1-sulfonate;hydrochloride (PubChem CID 90673522) has the molecular formula C13H30ClNO6S2 and a molecular weight of 395.97 g/mol. Its IUPAC name is 3-(3-propylsulfonyloxypropylamino)propyl butane-1-sulfonate;hydrochloride.

Molecular Properties

Compound Name3-(3-propylsulfonyloxypropylamino)propyl butane-1-sulfonate;hydrochloride
PubChem CID90673522
Molecular FormulaC13H30ClNO6S2
Molecular Weight395.97 g/mol
Exact Mass395.12
IUPAC Name3-(3-propylsulfonyloxypropylamino)propyl butane-1-sulfonate;hydrochloride
SMILESCCCCS(=O)(=O)OCCCNCCCOS(=O)(=O)CCC.Cl
InChIInChI=1S/C13H29NO6S2.ClH/c1-3-5-13-22(17,18)20-11-7-9-14-8-6-10-19-21(15,16)12-4-2;/h14H,3-13H2,1-2H3;1H
InChIKeyJCQZNSNLNFSUCU-UHFFFAOYSA-N
XLogP1.68
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.97
LogP ≤ 51.68
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'}

Analyze 3-(3-propylsulfonyloxypropylamino)propyl butane-1-sulfonate;hydrochloride 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

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)-, diethanesulfonate (ester), hydrochloride
CID 43698
1-Propanol, 3,3'-iminodi-, dibutanesulfonate (ester), hydrochloride
CID 3046110
2,2'-Iminodiethanol dipropanesulfonate hydrochloride
CID 24837998
2-(2-Ethylsulfonyloxyethylamino)ethyl ethanesulfonate;hydrochloride
CID 90673519

Frequently Asked Questions

What is the IUPAC name of 3-(3-propylsulfonyloxypropylamino)propyl butane-1-sulfonate;hydrochloride?
The IUPAC name of 3-(3-propylsulfonyloxypropylamino)propyl butane-1-sulfonate;hydrochloride (CID 90673522) is 3-(3-propylsulfonyloxypropylamino)propyl butane-1-sulfonate;hydrochloride.
What is the SMILES notation for 3-(3-propylsulfonyloxypropylamino)propyl butane-1-sulfonate;hydrochloride?
The canonical SMILES for 3-(3-propylsulfonyloxypropylamino)propyl butane-1-sulfonate;hydrochloride is CCCCS(=O)(=O)OCCCNCCCOS(=O)(=O)CCC.Cl.
What is the InChIKey of 3-(3-propylsulfonyloxypropylamino)propyl butane-1-sulfonate;hydrochloride?
The InChIKey is JCQZNSNLNFSUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO6S2.ClH/c1-3-5-13-22(17,18)20-11-7-9-14-8-6-10-19-21(15,16)12-4-2;/h14H,3-13H2,1-2H3;1H.
What are the key properties of 3-(3-propylsulfonyloxypropylamino)propyl butane-1-sulfonate;hydrochloride?
3-(3-propylsulfonyloxypropylamino)propyl butane-1-sulfonate;hydrochloride has a molecular weight of 395.97 g/mol, XLogP of 1.68, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-propylsulfonyloxypropylamino)propyl butane-1-sulfonate;hydrochloride is sourced from PubChem (CID 90673522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).