2-methyl-2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonic acid

C12H15N4O3S+ — CID 137499666

IUPAC2-methyl-2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonic acid
SMILESCC(C)(CS(=O)(=O)O)[n+]1ccc(-c2ncccn2)cn1
InChIInChI=1S/C12H14N4O3S/c1-12(2,9-20(17,18)19)16-7-4-10(8-15-16)11-13-5-3-6-14-11/h3-8H,9H2,1-2H3/p+1
InChIKeyORVQTQLSWHOFJE-UHFFFAOYSA-O
MW295.34 g/mol
LogP0.45
Rot. Bonds4

About 2-methyl-2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonic acid

2-methyl-2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonic acid (PubChem CID 137499666) has the molecular formula C12H15N4O3S+ and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-methyl-2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-methyl-2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonic acid
PubChem CID137499666
Molecular FormulaC12H15N4O3S+
Molecular Weight295.34 g/mol
Exact Mass295.09
IUPAC Name2-methyl-2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonic acid
SMILESCC(C)(CS(=O)(=O)O)[n+]1ccc(-c2ncccn2)cn1
InChIInChI=1S/C12H14N4O3S/c1-12(2,9-20(17,18)19)16-7-4-10(8-15-16)11-13-5-3-6-14-11/h3-8H,9H2,1-2H3/p+1
InChIKeyORVQTQLSWHOFJE-UHFFFAOYSA-O
XLogP0.45
TPSA96.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', '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-methyl-2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonic acid?
The IUPAC name of 2-methyl-2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonic acid (CID 137499666) is 2-methyl-2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonic acid.
What is the SMILES notation for 2-methyl-2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonic acid?
The canonical SMILES for 2-methyl-2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonic acid is CC(C)(CS(=O)(=O)O)[n+]1ccc(-c2ncccn2)cn1.
What is the InChIKey of 2-methyl-2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonic acid?
The InChIKey is ORVQTQLSWHOFJE-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H14N4O3S/c1-12(2,9-20(17,18)19)16-7-4-10(8-15-16)11-13-5-3-6-14-11/h3-8H,9H2,1-2H3/p+1.
What are the key properties of 2-methyl-2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonic acid?
2-methyl-2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonic acid has a molecular weight of 295.34 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonic acid is sourced from PubChem (CID 137499666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).