3-[diethyl(prop-2-ynyl)azaniumyl]propane-1-sulfonate

C10H19NO3S — CID 5166688

IUPAC3-[diethyl(prop-2-ynyl)azaniumyl]propane-1-sulfonate
SMILESC#CC[N+](CC)(CC)CCCS(=O)(=O)[O-]
InChIInChI=1S/C10H19NO3S/c1-4-8-11(5-2,6-3)9-7-10-15(12,13)14/h1H,5-10H2,2-3H3
InChIKeyXTPJLNSARGBDNC-UHFFFAOYSA-N
MW233.33 g/mol
LogP0.41
Rot. Bonds7

About 3-[diethyl(prop-2-ynyl)azaniumyl]propane-1-sulfonate

3-[diethyl(prop-2-ynyl)azaniumyl]propane-1-sulfonate (PubChem CID 5166688) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is 3-[diethyl(prop-2-ynyl)azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[diethyl(prop-2-ynyl)azaniumyl]propane-1-sulfonate
PubChem CID5166688
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name3-[diethyl(prop-2-ynyl)azaniumyl]propane-1-sulfonate
SMILESC#CC[N+](CC)(CC)CCCS(=O)(=O)[O-]
InChIInChI=1S/C10H19NO3S/c1-4-8-11(5-2,6-3)9-7-10-15(12,13)14/h1H,5-10H2,2-3H3
InChIKeyXTPJLNSARGBDNC-UHFFFAOYSA-N
XLogP0.41
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 50.41
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[diethyl(prop-2-ynyl)azaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[diethyl(prop-2-ynyl)azaniumyl]propane-1-sulfonate (CID 5166688) is 3-[diethyl(prop-2-ynyl)azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[diethyl(prop-2-ynyl)azaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[diethyl(prop-2-ynyl)azaniumyl]propane-1-sulfonate is C#CC[N+](CC)(CC)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[diethyl(prop-2-ynyl)azaniumyl]propane-1-sulfonate?
The InChIKey is XTPJLNSARGBDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-4-8-11(5-2,6-3)9-7-10-15(12,13)14/h1H,5-10H2,2-3H3.
What are the key properties of 3-[diethyl(prop-2-ynyl)azaniumyl]propane-1-sulfonate?
3-[diethyl(prop-2-ynyl)azaniumyl]propane-1-sulfonate has a molecular weight of 233.33 g/mol, XLogP of 0.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[diethyl(prop-2-ynyl)azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 5166688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).