ethyl(dimethyl)azanium;propane-1-sulfonate

C7H19NO3S — CID 22926486

IUPACethyl(dimethyl)azanium;propane-1-sulfonate
SMILESCCCS(=O)(=O)[O-].CC[NH+](C)C
InChIInChI=1S/C4H11N.C3H8O3S/c1-4-5(2)3;1-2-3-7(4,5)6/h4H2,1-3H3;2-3H2,1H3,(H,4,5,6)
InChIKeyLKJLUHOHYDJLFF-UHFFFAOYSA-N
MW197.30 g/mol
LogP-0.91
Rot. Bonds3

About ethyl(dimethyl)azanium;propane-1-sulfonate

ethyl(dimethyl)azanium;propane-1-sulfonate (PubChem CID 22926486) has the molecular formula C7H19NO3S and a molecular weight of 197.30 g/mol. Its IUPAC name is ethyl(dimethyl)azanium;propane-1-sulfonate.

Molecular Properties

Compound Nameethyl(dimethyl)azanium;propane-1-sulfonate
PubChem CID22926486
Molecular FormulaC7H19NO3S
Molecular Weight197.30 g/mol
Exact Mass197.11
IUPAC Nameethyl(dimethyl)azanium;propane-1-sulfonate
SMILESCCCS(=O)(=O)[O-].CC[NH+](C)C
InChIInChI=1S/C4H11N.C3H8O3S/c1-4-5(2)3;1-2-3-7(4,5)6/h4H2,1-3H3;2-3H2,1H3,(H,4,5,6)
InChIKeyLKJLUHOHYDJLFF-UHFFFAOYSA-N
XLogP-0.91
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.30
LogP ≤ 5-0.91
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

Sodium Methyltaurate
CID 23684896
S-(2-(Methylamino)ethyl) 2-(methylamino)ethanesulfonothioate
CID 434079
CID 6994586
CID 6994586
(2-Methanesulfonylethyl)(methyl)amine
CID 3856040
3-(Methylamino)propane-1-sulfonic acid
CID 20504852
Triethylammonium methanesulfonate
CID 21868126
Ethanesulfonic acid, 2-(methylamino)-, ion(1-)
CID 22500965
Propyl ammonium propane sulfonate
CID 18920642
n-butyl-N-n-propylsulfonamide
CID 19681138
Trimethylammonium propylsulfonate
CID 19774868
Propylsulfonate dimethylammonium
CID 19978841
N-dimethyl-3-ammonio-1-propanesulfonate
CID 87069334

Frequently Asked Questions

What is the IUPAC name of ethyl(dimethyl)azanium;propane-1-sulfonate?
The IUPAC name of ethyl(dimethyl)azanium;propane-1-sulfonate (CID 22926486) is ethyl(dimethyl)azanium;propane-1-sulfonate.
What is the SMILES notation for ethyl(dimethyl)azanium;propane-1-sulfonate?
The canonical SMILES for ethyl(dimethyl)azanium;propane-1-sulfonate is CCCS(=O)(=O)[O-].CC[NH+](C)C.
What is the InChIKey of ethyl(dimethyl)azanium;propane-1-sulfonate?
The InChIKey is LKJLUHOHYDJLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N.C3H8O3S/c1-4-5(2)3;1-2-3-7(4,5)6/h4H2,1-3H3;2-3H2,1H3,(H,4,5,6).
What are the key properties of ethyl(dimethyl)azanium;propane-1-sulfonate?
ethyl(dimethyl)azanium;propane-1-sulfonate has a molecular weight of 197.30 g/mol, XLogP of -0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl(dimethyl)azanium;propane-1-sulfonate is sourced from PubChem (CID 22926486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).