3-[ethyl(methyl)azaniumyl]propane-1-sulfonate;3-(trimethylazaniumyl)propane-1-sulfonate

C12H30N2O6S2 — CID 54209441

IUPAC3-[ethyl(methyl)azaniumyl]propane-1-sulfonate;3-(trimethylazaniumyl)propane-1-sulfonate
SMILESCC[NH+](C)CCCS(=O)(=O)[O-].C[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/2C6H15NO3S/c1-7(2,3)5-4-6-11(8,9)10;1-3-7(2)5-4-6-11(8,9)10/h4-6H2,1-3H3;3-6H2,1-2H3,(H,8,9,10)
InChIKeyPUWWRFBYYICUNZ-UHFFFAOYSA-N
MW362.51 g/mol
LogP-1.92
Rot. Bonds9

About 3-[ethyl(methyl)azaniumyl]propane-1-sulfonate;3-(trimethylazaniumyl)propane-1-sulfonate

3-[ethyl(methyl)azaniumyl]propane-1-sulfonate;3-(trimethylazaniumyl)propane-1-sulfonate (PubChem CID 54209441) has the molecular formula C12H30N2O6S2 and a molecular weight of 362.51 g/mol. Its IUPAC name is 3-[ethyl(methyl)azaniumyl]propane-1-sulfonate;3-(trimethylazaniumyl)propane-1-sulfonate.

Molecular Properties

Compound Name3-[ethyl(methyl)azaniumyl]propane-1-sulfonate;3-(trimethylazaniumyl)propane-1-sulfonate
PubChem CID54209441
Molecular FormulaC12H30N2O6S2
Molecular Weight362.51 g/mol
Exact Mass362.15
IUPAC Name3-[ethyl(methyl)azaniumyl]propane-1-sulfonate;3-(trimethylazaniumyl)propane-1-sulfonate
SMILESCC[NH+](C)CCCS(=O)(=O)[O-].C[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/2C6H15NO3S/c1-7(2,3)5-4-6-11(8,9)10;1-3-7(2)5-4-6-11(8,9)10/h4-6H2,1-3H3;3-6H2,1-2H3,(H,8,9,10)
InChIKeyPUWWRFBYYICUNZ-UHFFFAOYSA-N
XLogP-1.92
TPSA118.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 5-1.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

S-(2-(Methylamino)ethyl) 2-(methylamino)ethanesulfonothioate
CID 434079
N,N'-bis(3-sulfopropyl)ethylenediamine
CID 21708428
Taurine tetrabutylammonium salt
CID 18413528
Ethyl(dimethyl)azanium;propane-1-sulfonate
CID 22926486
N-dimethyl-3-ammonio-1-propanesulfonate
CID 87069334
3-Aminopropyl-dimethyl-(3-sulfopropyl)azanium
CID 89044486
2-Aminoethanesulfonate;triethylazanium
CID 141340657
3-(Fluorosulfonylamino)propyl-dimethyl-(3-sulfopropyl)azanium
CID 130266609
4-[3-(Fluorosulfonylamino)propyl-dimethylazaniumyl]butane-2-sulfonate
CID 140799660
3-[3-(Fluorosulfonylamino)propyl-dimethylazaniumyl]propane-1-sulfonate
CID 140799673
N-[3-(dimethylamino)propyl]propane-1-sulfonamide
CID 60641853
N,N,N',N'-tetramethyl-1,6-hexandiyldiammonium-bis(propanesulfonate)
CID 129836158

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(methyl)azaniumyl]propane-1-sulfonate;3-(trimethylazaniumyl)propane-1-sulfonate?
The IUPAC name of 3-[ethyl(methyl)azaniumyl]propane-1-sulfonate;3-(trimethylazaniumyl)propane-1-sulfonate (CID 54209441) is 3-[ethyl(methyl)azaniumyl]propane-1-sulfonate;3-(trimethylazaniumyl)propane-1-sulfonate.
What is the SMILES notation for 3-[ethyl(methyl)azaniumyl]propane-1-sulfonate;3-(trimethylazaniumyl)propane-1-sulfonate?
The canonical SMILES for 3-[ethyl(methyl)azaniumyl]propane-1-sulfonate;3-(trimethylazaniumyl)propane-1-sulfonate is CC[NH+](C)CCCS(=O)(=O)[O-].C[N+](C)(C)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[ethyl(methyl)azaniumyl]propane-1-sulfonate;3-(trimethylazaniumyl)propane-1-sulfonate?
The InChIKey is PUWWRFBYYICUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H15NO3S/c1-7(2,3)5-4-6-11(8,9)10;1-3-7(2)5-4-6-11(8,9)10/h4-6H2,1-3H3;3-6H2,1-2H3,(H,8,9,10).
What are the key properties of 3-[ethyl(methyl)azaniumyl]propane-1-sulfonate;3-(trimethylazaniumyl)propane-1-sulfonate?
3-[ethyl(methyl)azaniumyl]propane-1-sulfonate;3-(trimethylazaniumyl)propane-1-sulfonate has a molecular weight of 362.51 g/mol, XLogP of -1.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(methyl)azaniumyl]propane-1-sulfonate;3-(trimethylazaniumyl)propane-1-sulfonate is sourced from PubChem (CID 54209441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).