3-[2-hydroxyethyl(dimethyl)azaniumyl]propane-1-sulfonate

C7H17NO4S — CID 4985784

IUPAC3-[2-hydroxyethyl(dimethyl)azaniumyl]propane-1-sulfonate
SMILESC[N+](C)(CCO)CCCS(=O)(=O)[O-]
InChIInChI=1S/C7H17NO4S/c1-8(2,5-6-9)4-3-7-13(10,11)12/h9H,3-7H2,1-2H3
InChIKeyCNXPCGBLGHKAIL-UHFFFAOYSA-N
MW211.28 g/mol
LogP-1.01
Rot. Bonds6

About 3-[2-hydroxyethyl(dimethyl)azaniumyl]propane-1-sulfonate

3-[2-hydroxyethyl(dimethyl)azaniumyl]propane-1-sulfonate (PubChem CID 4985784) has the molecular formula C7H17NO4S and a molecular weight of 211.28 g/mol. Its IUPAC name is 3-[2-hydroxyethyl(dimethyl)azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-hydroxyethyl(dimethyl)azaniumyl]propane-1-sulfonate
PubChem CID4985784
Molecular FormulaC7H17NO4S
Molecular Weight211.28 g/mol
Exact Mass211.09
IUPAC Name3-[2-hydroxyethyl(dimethyl)azaniumyl]propane-1-sulfonate
SMILESC[N+](C)(CCO)CCCS(=O)(=O)[O-]
InChIInChI=1S/C7H17NO4S/c1-8(2,5-6-9)4-3-7-13(10,11)12/h9H,3-7H2,1-2H3
InChIKeyCNXPCGBLGHKAIL-UHFFFAOYSA-N
XLogP-1.01
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 5-1.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-hydroxyethyl(dimethyl)azaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[2-hydroxyethyl(dimethyl)azaniumyl]propane-1-sulfonate (CID 4985784) is 3-[2-hydroxyethyl(dimethyl)azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-hydroxyethyl(dimethyl)azaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[2-hydroxyethyl(dimethyl)azaniumyl]propane-1-sulfonate is C[N+](C)(CCO)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[2-hydroxyethyl(dimethyl)azaniumyl]propane-1-sulfonate?
The InChIKey is CNXPCGBLGHKAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO4S/c1-8(2,5-6-9)4-3-7-13(10,11)12/h9H,3-7H2,1-2H3.
What are the key properties of 3-[2-hydroxyethyl(dimethyl)azaniumyl]propane-1-sulfonate?
3-[2-hydroxyethyl(dimethyl)azaniumyl]propane-1-sulfonate has a molecular weight of 211.28 g/mol, XLogP of -1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxyethyl(dimethyl)azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 4985784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).