1-(dimethylazaniumyl)propane-1-sulfonate

C5H13NO3S — CID 87120897

IUPAC1-(dimethylazaniumyl)propane-1-sulfonate
SMILESCCC([NH+](C)C)S(=O)(=O)[O-]
InChIInChI=1S/C5H13NO3S/c1-4-5(6(2)3)10(7,8)9/h5H,4H2,1-3H3,(H,7,8,9)
InChIKeyNOGLQXZIGOQIBD-UHFFFAOYSA-N
MW167.23 g/mol
LogP-1.59
Rot. Bonds3

About 1-(dimethylazaniumyl)propane-1-sulfonate

1-(dimethylazaniumyl)propane-1-sulfonate (PubChem CID 87120897) has the molecular formula C5H13NO3S and a molecular weight of 167.23 g/mol. Its IUPAC name is 1-(dimethylazaniumyl)propane-1-sulfonate.

Molecular Properties

Compound Name1-(dimethylazaniumyl)propane-1-sulfonate
PubChem CID87120897
Molecular FormulaC5H13NO3S
Molecular Weight167.23 g/mol
Exact Mass167.06
IUPAC Name1-(dimethylazaniumyl)propane-1-sulfonate
SMILESCCC([NH+](C)C)S(=O)(=O)[O-]
InChIInChI=1S/C5H13NO3S/c1-4-5(6(2)3)10(7,8)9/h5H,4H2,1-3H3,(H,7,8,9)
InChIKeyNOGLQXZIGOQIBD-UHFFFAOYSA-N
XLogP-1.59
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 5-1.59
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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Frequently Asked Questions

What is the IUPAC name of 1-(dimethylazaniumyl)propane-1-sulfonate?
The IUPAC name of 1-(dimethylazaniumyl)propane-1-sulfonate (CID 87120897) is 1-(dimethylazaniumyl)propane-1-sulfonate.
What is the SMILES notation for 1-(dimethylazaniumyl)propane-1-sulfonate?
The canonical SMILES for 1-(dimethylazaniumyl)propane-1-sulfonate is CCC([NH+](C)C)S(=O)(=O)[O-].
What is the InChIKey of 1-(dimethylazaniumyl)propane-1-sulfonate?
The InChIKey is NOGLQXZIGOQIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO3S/c1-4-5(6(2)3)10(7,8)9/h5H,4H2,1-3H3,(H,7,8,9).
What are the key properties of 1-(dimethylazaniumyl)propane-1-sulfonate?
1-(dimethylazaniumyl)propane-1-sulfonate has a molecular weight of 167.23 g/mol, XLogP of -1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylazaniumyl)propane-1-sulfonate is sourced from PubChem (CID 87120897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).