3-[benzyl(dimethyl)azaniumyl]propane-1-sulfonate;hydrate

C12H21NO4S — CID 139060057

IUPAC3-[benzyl(dimethyl)azaniumyl]propane-1-sulfonate;hydrate
SMILESC[N+](C)(CCCS(=O)(=O)[O-])Cc1ccccc1.O
InChIInChI=1S/C12H19NO3S.H2O/c1-13(2,9-6-10-17(14,15)16)11-12-7-4-3-5-8-12;/h3-5,7-8H,6,9-11H2,1-2H3;1H2
InChIKeyVPWVXWCSIUEBOH-UHFFFAOYSA-N
MW275.37 g/mol
LogP0.37
Rot. Bonds6

About 3-[benzyl(dimethyl)azaniumyl]propane-1-sulfonate;hydrate

3-[benzyl(dimethyl)azaniumyl]propane-1-sulfonate;hydrate (PubChem CID 139060057) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 3-[benzyl(dimethyl)azaniumyl]propane-1-sulfonate;hydrate.

Molecular Properties

Compound Name3-[benzyl(dimethyl)azaniumyl]propane-1-sulfonate;hydrate
PubChem CID139060057
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name3-[benzyl(dimethyl)azaniumyl]propane-1-sulfonate;hydrate
SMILESC[N+](C)(CCCS(=O)(=O)[O-])Cc1ccccc1.O
InChIInChI=1S/C12H19NO3S.H2O/c1-13(2,9-6-10-17(14,15)16)11-12-7-4-3-5-8-12;/h3-5,7-8H,6,9-11H2,1-2H3;1H2
InChIKeyVPWVXWCSIUEBOH-UHFFFAOYSA-N
XLogP0.37
TPSA88.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 50.37
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-[benzyl(dimethyl)azaniumyl]propane-1-sulfonate;hydrate?
The IUPAC name of 3-[benzyl(dimethyl)azaniumyl]propane-1-sulfonate;hydrate (CID 139060057) is 3-[benzyl(dimethyl)azaniumyl]propane-1-sulfonate;hydrate.
What is the SMILES notation for 3-[benzyl(dimethyl)azaniumyl]propane-1-sulfonate;hydrate?
The canonical SMILES for 3-[benzyl(dimethyl)azaniumyl]propane-1-sulfonate;hydrate is C[N+](C)(CCCS(=O)(=O)[O-])Cc1ccccc1.O.
What is the InChIKey of 3-[benzyl(dimethyl)azaniumyl]propane-1-sulfonate;hydrate?
The InChIKey is VPWVXWCSIUEBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S.H2O/c1-13(2,9-6-10-17(14,15)16)11-12-7-4-3-5-8-12;/h3-5,7-8H,6,9-11H2,1-2H3;1H2.
What are the key properties of 3-[benzyl(dimethyl)azaniumyl]propane-1-sulfonate;hydrate?
3-[benzyl(dimethyl)azaniumyl]propane-1-sulfonate;hydrate has a molecular weight of 275.37 g/mol, XLogP of 0.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(dimethyl)azaniumyl]propane-1-sulfonate;hydrate is sourced from PubChem (CID 139060057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).