2-hydroxy-3-pyridin-1-ium-1-ylpropane-1-sulfonic acid;2-(trimethylazaniumyl)acetate

C13H23N2O6S+ — CID 19419934

IUPAC2-hydroxy-3-pyridin-1-ium-1-ylpropane-1-sulfonic acid;2-(trimethylazaniumyl)acetate
SMILESC[N+](C)(C)CC(=O)[O-].O=S(=O)(O)CC(O)C[n+]1ccccc1
InChIInChI=1S/C8H11NO4S.C5H11NO2/c10-8(7-14(11,12)13)6-9-4-2-1-3-5-9;1-6(2,3)4-5(7)8/h1-5,8,10H,6-7H2;4H2,1-3H3/p+1
InChIKeyKRERSNGVUXSJJO-UHFFFAOYSA-O
MW335.40 g/mol
LogP-2.33
Rot. Bonds6

About 2-hydroxy-3-pyridin-1-ium-1-ylpropane-1-sulfonic acid;2-(trimethylazaniumyl)acetate

2-hydroxy-3-pyridin-1-ium-1-ylpropane-1-sulfonic acid;2-(trimethylazaniumyl)acetate (PubChem CID 19419934) has the molecular formula C13H23N2O6S+ and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-hydroxy-3-pyridin-1-ium-1-ylpropane-1-sulfonic acid;2-(trimethylazaniumyl)acetate.

Molecular Properties

Compound Name2-hydroxy-3-pyridin-1-ium-1-ylpropane-1-sulfonic acid;2-(trimethylazaniumyl)acetate
PubChem CID19419934
Molecular FormulaC13H23N2O6S+
Molecular Weight335.40 g/mol
Exact Mass335.13
IUPAC Name2-hydroxy-3-pyridin-1-ium-1-ylpropane-1-sulfonic acid;2-(trimethylazaniumyl)acetate
SMILESC[N+](C)(C)CC(=O)[O-].O=S(=O)(O)CC(O)C[n+]1ccccc1
InChIInChI=1S/C8H11NO4S.C5H11NO2/c10-8(7-14(11,12)13)6-9-4-2-1-3-5-9;1-6(2,3)4-5(7)8/h1-5,8,10H,6-7H2;4H2,1-3H3/p+1
InChIKeyKRERSNGVUXSJJO-UHFFFAOYSA-O
XLogP-2.33
TPSA118.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 5-2.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_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 2-hydroxy-3-pyridin-1-ium-1-ylpropane-1-sulfonic acid;2-(trimethylazaniumyl)acetate?
The IUPAC name of 2-hydroxy-3-pyridin-1-ium-1-ylpropane-1-sulfonic acid;2-(trimethylazaniumyl)acetate (CID 19419934) is 2-hydroxy-3-pyridin-1-ium-1-ylpropane-1-sulfonic acid;2-(trimethylazaniumyl)acetate.
What is the SMILES notation for 2-hydroxy-3-pyridin-1-ium-1-ylpropane-1-sulfonic acid;2-(trimethylazaniumyl)acetate?
The canonical SMILES for 2-hydroxy-3-pyridin-1-ium-1-ylpropane-1-sulfonic acid;2-(trimethylazaniumyl)acetate is C[N+](C)(C)CC(=O)[O-].O=S(=O)(O)CC(O)C[n+]1ccccc1.
What is the InChIKey of 2-hydroxy-3-pyridin-1-ium-1-ylpropane-1-sulfonic acid;2-(trimethylazaniumyl)acetate?
The InChIKey is KRERSNGVUXSJJO-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H11NO4S.C5H11NO2/c10-8(7-14(11,12)13)6-9-4-2-1-3-5-9;1-6(2,3)4-5(7)8/h1-5,8,10H,6-7H2;4H2,1-3H3/p+1.
What are the key properties of 2-hydroxy-3-pyridin-1-ium-1-ylpropane-1-sulfonic acid;2-(trimethylazaniumyl)acetate?
2-hydroxy-3-pyridin-1-ium-1-ylpropane-1-sulfonic acid;2-(trimethylazaniumyl)acetate has a molecular weight of 335.40 g/mol, XLogP of -2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-pyridin-1-ium-1-ylpropane-1-sulfonic acid;2-(trimethylazaniumyl)acetate is sourced from PubChem (CID 19419934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).