3-[(2-ethenylphenyl)methyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate

C14H21NO4S — CID 156509265

IUPAC3-[(2-ethenylphenyl)methyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate
SMILESC=Cc1ccccc1C[N+](C)(C)CC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C14H21NO4S/c1-4-12-7-5-6-8-13(12)9-15(2,3)10-14(16)11-20(17,18)19/h4-8,14,16H,1,9-11H2,2-3H3
InChIKeyDCOYYKCBRLRQGF-UHFFFAOYSA-N
MW299.39 g/mol
LogP0.81
Rot. Bonds7

About 3-[(2-ethenylphenyl)methyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate

3-[(2-ethenylphenyl)methyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate (PubChem CID 156509265) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 3-[(2-ethenylphenyl)methyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Name3-[(2-ethenylphenyl)methyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate
PubChem CID156509265
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name3-[(2-ethenylphenyl)methyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate
SMILESC=Cc1ccccc1C[N+](C)(C)CC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C14H21NO4S/c1-4-12-7-5-6-8-13(12)9-15(2,3)10-14(16)11-20(17,18)19/h4-8,14,16H,1,9-11H2,2-3H3
InChIKeyDCOYYKCBRLRQGF-UHFFFAOYSA-N
XLogP0.81
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 50.81
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-ethenylphenyl)methyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate?
The IUPAC name of 3-[(2-ethenylphenyl)methyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate (CID 156509265) is 3-[(2-ethenylphenyl)methyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate.
What is the SMILES notation for 3-[(2-ethenylphenyl)methyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate?
The canonical SMILES for 3-[(2-ethenylphenyl)methyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate is C=Cc1ccccc1C[N+](C)(C)CC(O)CS(=O)(=O)[O-].
What is the InChIKey of 3-[(2-ethenylphenyl)methyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate?
The InChIKey is DCOYYKCBRLRQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-4-12-7-5-6-8-13(12)9-15(2,3)10-14(16)11-20(17,18)19/h4-8,14,16H,1,9-11H2,2-3H3.
What are the key properties of 3-[(2-ethenylphenyl)methyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate?
3-[(2-ethenylphenyl)methyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate has a molecular weight of 299.39 g/mol, XLogP of 0.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethenylphenyl)methyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 156509265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).