dimethyl(propyl)azanium;propane-1-sulfonate

C8H21NO3S — CID 87228092

IUPACdimethyl(propyl)azanium;propane-1-sulfonate
SMILESCCCS(=O)(=O)[O-].CCC[NH+](C)C
InChIInChI=1S/C5H13N.C3H8O3S/c1-4-5-6(2)3;1-2-3-7(4,5)6/h4-5H2,1-3H3;2-3H2,1H3,(H,4,5,6)
InChIKeyYQRRQZASZVDIJJ-UHFFFAOYSA-N
MW211.33 g/mol
LogP-0.52
Rot. Bonds4

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

dimethyl(propyl)azanium;propane-1-sulfonate (PubChem CID 87228092) has the molecular formula C8H21NO3S and a molecular weight of 211.33 g/mol. Its IUPAC name is dimethyl(propyl)azanium;propane-1-sulfonate.

Molecular Properties

Compound Namedimethyl(propyl)azanium;propane-1-sulfonate
PubChem CID87228092
Molecular FormulaC8H21NO3S
Molecular Weight211.33 g/mol
Exact Mass211.12
IUPAC Namedimethyl(propyl)azanium;propane-1-sulfonate
SMILESCCCS(=O)(=O)[O-].CCC[NH+](C)C
InChIInChI=1S/C5H13N.C3H8O3S/c1-4-5-6(2)3;1-2-3-7(4,5)6/h4-5H2,1-3H3;2-3H2,1H3,(H,4,5,6)
InChIKeyYQRRQZASZVDIJJ-UHFFFAOYSA-N
XLogP-0.52
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 5-0.52
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-(3-aminopropyl)-N-methylethane-1-sulfonamide
CID 28387158
3-(Methylamino)propane-1-sulfonic acid
CID 20504852
3-(Methylamino)propane-1-sulfonic acid hydrochloride
CID 165669284
3-(Methylamino)propane-1-sulfonyl fluoride hydrochloride
CID 165844984
1-(Methylamino)propane-2-sulfonyl fluoride hydrochloride
CID 165978118
Taurine tetrabutylammonium salt
CID 18413528
3-(1-Propylamino)-1-propanesulfonic acid
CID 18997993
Trimethylammonium propylsulfonate
CID 19774868
Methylaminopropane sulfonic acid
CID 22450813
Ethyl(dimethyl)azanium;propane-1-sulfonate
CID 22926486
N-dimethyl-3-ammonio-1-propanesulfonate
CID 87069334
Dimethylammonio-1-propanesulfonate
CID 87120897

Frequently Asked Questions

What is the IUPAC name of dimethyl(propyl)azanium;propane-1-sulfonate?
The IUPAC name of dimethyl(propyl)azanium;propane-1-sulfonate (CID 87228092) is dimethyl(propyl)azanium;propane-1-sulfonate.
What is the SMILES notation for dimethyl(propyl)azanium;propane-1-sulfonate?
The canonical SMILES for dimethyl(propyl)azanium;propane-1-sulfonate is CCCS(=O)(=O)[O-].CCC[NH+](C)C.
What is the InChIKey of dimethyl(propyl)azanium;propane-1-sulfonate?
The InChIKey is YQRRQZASZVDIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N.C3H8O3S/c1-4-5-6(2)3;1-2-3-7(4,5)6/h4-5H2,1-3H3;2-3H2,1H3,(H,4,5,6).
What are the key properties of dimethyl(propyl)azanium;propane-1-sulfonate?
dimethyl(propyl)azanium;propane-1-sulfonate has a molecular weight of 211.33 g/mol, XLogP of -0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(propyl)azanium;propane-1-sulfonate is sourced from PubChem (CID 87228092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).