3-[(3-ethenylphenyl)methyl-diethylazaniumyl]propane-1-sulfonate

C16H25NO3S — CID 172783547

IUPAC3-[(3-ethenylphenyl)methyl-diethylazaniumyl]propane-1-sulfonate
SMILESC=Cc1cccc(C[N+](CC)(CC)CCCS(=O)(=O)[O-])c1
InChIInChI=1S/C16H25NO3S/c1-4-15-9-7-10-16(13-15)14-17(5-2,6-3)11-8-12-21(18,19)20/h4,7,9-10,13H,1,5-6,8,11-12,14H2,2-3H3
InChIKeyOOUVFKFHVDUXNI-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.62
Rot. Bonds9

About 3-[(3-ethenylphenyl)methyl-diethylazaniumyl]propane-1-sulfonate

3-[(3-ethenylphenyl)methyl-diethylazaniumyl]propane-1-sulfonate (PubChem CID 172783547) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 3-[(3-ethenylphenyl)methyl-diethylazaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[(3-ethenylphenyl)methyl-diethylazaniumyl]propane-1-sulfonate
PubChem CID172783547
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name3-[(3-ethenylphenyl)methyl-diethylazaniumyl]propane-1-sulfonate
SMILESC=Cc1cccc(C[N+](CC)(CC)CCCS(=O)(=O)[O-])c1
InChIInChI=1S/C16H25NO3S/c1-4-15-9-7-10-16(13-15)14-17(5-2,6-3)11-8-12-21(18,19)20/h4,7,9-10,13H,1,5-6,8,11-12,14H2,2-3H3
InChIKeyOOUVFKFHVDUXNI-UHFFFAOYSA-N
XLogP2.62
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.62
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-[(3-ethenylphenyl)methyl-diethylazaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[(3-ethenylphenyl)methyl-diethylazaniumyl]propane-1-sulfonate (CID 172783547) is 3-[(3-ethenylphenyl)methyl-diethylazaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[(3-ethenylphenyl)methyl-diethylazaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[(3-ethenylphenyl)methyl-diethylazaniumyl]propane-1-sulfonate is C=Cc1cccc(C[N+](CC)(CC)CCCS(=O)(=O)[O-])c1.
What is the InChIKey of 3-[(3-ethenylphenyl)methyl-diethylazaniumyl]propane-1-sulfonate?
The InChIKey is OOUVFKFHVDUXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-4-15-9-7-10-16(13-15)14-17(5-2,6-3)11-8-12-21(18,19)20/h4,7,9-10,13H,1,5-6,8,11-12,14H2,2-3H3.
What are the key properties of 3-[(3-ethenylphenyl)methyl-diethylazaniumyl]propane-1-sulfonate?
3-[(3-ethenylphenyl)methyl-diethylazaniumyl]propane-1-sulfonate has a molecular weight of 311.45 g/mol, XLogP of 2.62, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethenylphenyl)methyl-diethylazaniumyl]propane-1-sulfonate is sourced from PubChem (CID 172783547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).