3-[diethyl-[2-(2-methyl-1-oxoniumylideneprop-2-enoxy)ethyl]azaniumyl]propane-1-sulfonate

C13H26NO5S+ — CID 101198873

IUPAC3-[diethyl-[2-(2-methyl-1-oxoniumylideneprop-2-enoxy)ethyl]azaniumyl]propane-1-sulfonate
SMILES[H]/[O+]=C(/OCC[N+](CC)(CC)CCCS(=O)(=O)[O-])C(=C)C
InChIInChI=1S/C13H25NO5S/c1-5-14(6-2,8-7-11-20(16,17)18)9-10-19-13(15)12(3)4/h3,5-11H2,1-2,4H3/p+1
InChIKeyOPSSRPUCUJITAA-UHFFFAOYSA-O
MW308.42 g/mol
LogP0.87
Rot. Bonds10

About 3-[diethyl-[2-(2-methyl-1-oxoniumylideneprop-2-enoxy)ethyl]azaniumyl]propane-1-sulfonate

3-[diethyl-[2-(2-methyl-1-oxoniumylideneprop-2-enoxy)ethyl]azaniumyl]propane-1-sulfonate (PubChem CID 101198873) has the molecular formula C13H26NO5S+ and a molecular weight of 308.42 g/mol. Its IUPAC name is 3-[diethyl-[2-(2-methyl-1-oxoniumylideneprop-2-enoxy)ethyl]azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[diethyl-[2-(2-methyl-1-oxoniumylideneprop-2-enoxy)ethyl]azaniumyl]propane-1-sulfonate
PubChem CID101198873
Molecular FormulaC13H26NO5S+
Molecular Weight308.42 g/mol
Exact Mass308.15
IUPAC Name3-[diethyl-[2-(2-methyl-1-oxoniumylideneprop-2-enoxy)ethyl]azaniumyl]propane-1-sulfonate
SMILES[H]/[O+]=C(/OCC[N+](CC)(CC)CCCS(=O)(=O)[O-])C(=C)C
InChIInChI=1S/C13H25NO5S/c1-5-14(6-2,8-7-11-20(16,17)18)9-10-19-13(15)12(3)4/h3,5-11H2,1-2,4H3/p+1
InChIKeyOPSSRPUCUJITAA-UHFFFAOYSA-O
XLogP0.87
TPSA87.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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-[diethyl-[2-(2-methyl-1-oxoniumylideneprop-2-enoxy)ethyl]azaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[diethyl-[2-(2-methyl-1-oxoniumylideneprop-2-enoxy)ethyl]azaniumyl]propane-1-sulfonate (CID 101198873) is 3-[diethyl-[2-(2-methyl-1-oxoniumylideneprop-2-enoxy)ethyl]azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[diethyl-[2-(2-methyl-1-oxoniumylideneprop-2-enoxy)ethyl]azaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[diethyl-[2-(2-methyl-1-oxoniumylideneprop-2-enoxy)ethyl]azaniumyl]propane-1-sulfonate is [H]/[O+]=C(/OCC[N+](CC)(CC)CCCS(=O)(=O)[O-])C(=C)C.
What is the InChIKey of 3-[diethyl-[2-(2-methyl-1-oxoniumylideneprop-2-enoxy)ethyl]azaniumyl]propane-1-sulfonate?
The InChIKey is OPSSRPUCUJITAA-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H25NO5S/c1-5-14(6-2,8-7-11-20(16,17)18)9-10-19-13(15)12(3)4/h3,5-11H2,1-2,4H3/p+1.
What are the key properties of 3-[diethyl-[2-(2-methyl-1-oxoniumylideneprop-2-enoxy)ethyl]azaniumyl]propane-1-sulfonate?
3-[diethyl-[2-(2-methyl-1-oxoniumylideneprop-2-enoxy)ethyl]azaniumyl]propane-1-sulfonate has a molecular weight of 308.42 g/mol, XLogP of 0.87, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[diethyl-[2-(2-methyl-1-oxoniumylideneprop-2-enoxy)ethyl]azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 101198873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).