3-[ethyl(dimethyl)azaniumyl]propane-1-sulfonate

C7H17NO3S — CID 5221296

IUPAC3-[ethyl(dimethyl)azaniumyl]propane-1-sulfonate
SMILESCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C7H17NO3S/c1-4-8(2,3)6-5-7-12(9,10)11/h4-7H2,1-3H3
InChIKeyNNCRHRDBFDCWPA-UHFFFAOYSA-N
MW195.28 g/mol
LogP0.02
Rot. Bonds5

About 3-[ethyl(dimethyl)azaniumyl]propane-1-sulfonate

3-[ethyl(dimethyl)azaniumyl]propane-1-sulfonate (PubChem CID 5221296) has the molecular formula C7H17NO3S and a molecular weight of 195.28 g/mol. Its IUPAC name is 3-[ethyl(dimethyl)azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[ethyl(dimethyl)azaniumyl]propane-1-sulfonate
PubChem CID5221296
Molecular FormulaC7H17NO3S
Molecular Weight195.28 g/mol
Exact Mass195.09
IUPAC Name3-[ethyl(dimethyl)azaniumyl]propane-1-sulfonate
SMILESCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C7H17NO3S/c1-4-8(2,3)6-5-7-12(9,10)11/h4-7H2,1-3H3
InChIKeyNNCRHRDBFDCWPA-UHFFFAOYSA-N
XLogP0.02
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(dimethyl)azaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[ethyl(dimethyl)azaniumyl]propane-1-sulfonate (CID 5221296) is 3-[ethyl(dimethyl)azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[ethyl(dimethyl)azaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[ethyl(dimethyl)azaniumyl]propane-1-sulfonate is CC[N+](C)(C)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[ethyl(dimethyl)azaniumyl]propane-1-sulfonate?
The InChIKey is NNCRHRDBFDCWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO3S/c1-4-8(2,3)6-5-7-12(9,10)11/h4-7H2,1-3H3.
What are the key properties of 3-[ethyl(dimethyl)azaniumyl]propane-1-sulfonate?
3-[ethyl(dimethyl)azaniumyl]propane-1-sulfonate has a molecular weight of 195.28 g/mol, XLogP of 0.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(dimethyl)azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 5221296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).