dimethyl(propyl)azanium;prop-2-ene-1-sulfonate

C8H19NO3S — CID 140662088

IUPACdimethyl(propyl)azanium;prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)[O-].CCC[NH+](C)C
InChIInChI=1S/C5H13N.C3H6O3S/c1-4-5-6(2)3;1-2-3-7(4,5)6/h4-5H2,1-3H3;2H,1,3H2,(H,4,5,6)
InChIKeyWWUCFWUUCOSWPY-UHFFFAOYSA-N
MW209.31 g/mol
LogP-0.74
Rot. Bonds4

About dimethyl(propyl)azanium;prop-2-ene-1-sulfonate

dimethyl(propyl)azanium;prop-2-ene-1-sulfonate (PubChem CID 140662088) has the molecular formula C8H19NO3S and a molecular weight of 209.31 g/mol. Its IUPAC name is dimethyl(propyl)azanium;prop-2-ene-1-sulfonate.

Molecular Properties

Compound Namedimethyl(propyl)azanium;prop-2-ene-1-sulfonate
PubChem CID140662088
Molecular FormulaC8H19NO3S
Molecular Weight209.31 g/mol
Exact Mass209.11
IUPAC Namedimethyl(propyl)azanium;prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)[O-].CCC[NH+](C)C
InChIInChI=1S/C5H13N.C3H6O3S/c1-4-5-6(2)3;1-2-3-7(4,5)6/h4-5H2,1-3H3;2H,1,3H2,(H,4,5,6)
InChIKeyWWUCFWUUCOSWPY-UHFFFAOYSA-N
XLogP-0.74
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl(propyl)azanium;prop-2-ene-1-sulfonate?
The IUPAC name of dimethyl(propyl)azanium;prop-2-ene-1-sulfonate (CID 140662088) is dimethyl(propyl)azanium;prop-2-ene-1-sulfonate.
What is the SMILES notation for dimethyl(propyl)azanium;prop-2-ene-1-sulfonate?
The canonical SMILES for dimethyl(propyl)azanium;prop-2-ene-1-sulfonate is C=CCS(=O)(=O)[O-].CCC[NH+](C)C.
What is the InChIKey of dimethyl(propyl)azanium;prop-2-ene-1-sulfonate?
The InChIKey is WWUCFWUUCOSWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N.C3H6O3S/c1-4-5-6(2)3;1-2-3-7(4,5)6/h4-5H2,1-3H3;2H,1,3H2,(H,4,5,6).
What are the key properties of dimethyl(propyl)azanium;prop-2-ene-1-sulfonate?
dimethyl(propyl)azanium;prop-2-ene-1-sulfonate has a molecular weight of 209.31 g/mol, XLogP of -0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(propyl)azanium;prop-2-ene-1-sulfonate is sourced from PubChem (CID 140662088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).