dimethylazanium;propane-1-sulfonate

C5H15NO3S — CID 19978841

IUPACdimethylazanium;propane-1-sulfonate
SMILESCCCS(=O)(=O)[O-].C[NH2+]C
InChIInChI=1S/C3H8O3S.C2H7N/c1-2-3-7(4,5)6;1-3-2/h2-3H2,1H3,(H,4,5,6);3H,1-2H3
InChIKeyPZQQAVOXDFHIKI-UHFFFAOYSA-N
MW169.25 g/mol
LogP-1.25
Rot. Bonds2

About dimethylazanium;propane-1-sulfonate

dimethylazanium;propane-1-sulfonate (PubChem CID 19978841) has the molecular formula C5H15NO3S and a molecular weight of 169.25 g/mol. Its IUPAC name is dimethylazanium;propane-1-sulfonate.

Molecular Properties

Compound Namedimethylazanium;propane-1-sulfonate
PubChem CID19978841
Molecular FormulaC5H15NO3S
Molecular Weight169.25 g/mol
Exact Mass169.08
IUPAC Namedimethylazanium;propane-1-sulfonate
SMILESCCCS(=O)(=O)[O-].C[NH2+]C
InChIInChI=1S/C3H8O3S.C2H7N/c1-2-3-7(4,5)6;1-3-2/h2-3H2,1H3,(H,4,5,6);3H,1-2H3
InChIKeyPZQQAVOXDFHIKI-UHFFFAOYSA-N
XLogP-1.25
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 5-1.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-methylbutane-1-sulfonamide
CID 13343581
N-Methylpropane-1-sulfonamide
CID 14399856
N-methylpropane-2-sulfonamide
CID 20487245
Trimethylammonium propylsulfonate
CID 19774868
Ethyl(dimethyl)azanium;propane-1-sulfonate
CID 22926486
N-dimethyl-3-ammonio-1-propanesulfonate
CID 87069334
Tri-methylammonium-butane sulfonate
CID 129847760
4,4-Difluorobutane-1-sulfonate;dimethylazanium
CID 134206809
Dimethylazanium;4,4,4-trifluorobutane-1-sulfonate
CID 134207328
Dimethylazanium;1,4,4,4-tetrafluorobutane-1-sulfonate
CID 141492103
Dimethylazanium;2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
CID 141492649
Dimethylazanium;2,2,3,3-tetrafluorobutane-1-sulfonate
CID 145140200

Frequently Asked Questions

What is the IUPAC name of dimethylazanium;propane-1-sulfonate?
The IUPAC name of dimethylazanium;propane-1-sulfonate (CID 19978841) is dimethylazanium;propane-1-sulfonate.
What is the SMILES notation for dimethylazanium;propane-1-sulfonate?
The canonical SMILES for dimethylazanium;propane-1-sulfonate is CCCS(=O)(=O)[O-].C[NH2+]C.
What is the InChIKey of dimethylazanium;propane-1-sulfonate?
The InChIKey is PZQQAVOXDFHIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O3S.C2H7N/c1-2-3-7(4,5)6;1-3-2/h2-3H2,1H3,(H,4,5,6);3H,1-2H3.
What are the key properties of dimethylazanium;propane-1-sulfonate?
dimethylazanium;propane-1-sulfonate has a molecular weight of 169.25 g/mol, XLogP of -1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylazanium;propane-1-sulfonate is sourced from PubChem (CID 19978841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).