3-(2,4,6-trimethylpyridin-1-ium-1-yl)propane-1-sulfonic acid

C11H18NO3S+ — CID 172878734

IUPAC3-(2,4,6-trimethylpyridin-1-ium-1-yl)propane-1-sulfonic acid
SMILESCc1cc(C)[n+](CCCS(=O)(=O)O)c(C)c1
InChIInChI=1S/C11H17NO3S/c1-9-7-10(2)12(11(3)8-9)5-4-6-16(13,14)15/h7-8H,4-6H2,1-3H3/p+1
InChIKeyIAKIMIPQUUJPOI-UHFFFAOYSA-O
MW244.34 g/mol
LogP1.18
Rot. Bonds4

About 3-(2,4,6-trimethylpyridin-1-ium-1-yl)propane-1-sulfonic acid

3-(2,4,6-trimethylpyridin-1-ium-1-yl)propane-1-sulfonic acid (PubChem CID 172878734) has the molecular formula C11H18NO3S+ and a molecular weight of 244.34 g/mol. Its IUPAC name is 3-(2,4,6-trimethylpyridin-1-ium-1-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2,4,6-trimethylpyridin-1-ium-1-yl)propane-1-sulfonic acid
PubChem CID172878734
Molecular FormulaC11H18NO3S+
Molecular Weight244.34 g/mol
Exact Mass244.10
IUPAC Name3-(2,4,6-trimethylpyridin-1-ium-1-yl)propane-1-sulfonic acid
SMILESCc1cc(C)[n+](CCCS(=O)(=O)O)c(C)c1
InChIInChI=1S/C11H17NO3S/c1-9-7-10(2)12(11(3)8-9)5-4-6-16(13,14)15/h7-8H,4-6H2,1-3H3/p+1
InChIKeyIAKIMIPQUUJPOI-UHFFFAOYSA-O
XLogP1.18
TPSA58.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

3-(9-methylacridin-10-ium-10-yl)propane-1-sulfonic acid hydroxide
CID 87061490
4-(4-methylpyridin-1-ium-1-yl)butane-1-sulfonic acid
CID 13169114
bis(3,5-dimethylpyridine);propane-1,3-disulfonic acid
CID 173199779
3-(6-acetamido-2-methylquinolin-1-ium-1-yl)propane-1-sulfonic acid
CID 4235065
3-(2,3,3,5-tetramethylindol-1-ium-1-yl)propane-1-sulfonic acid
CID 91303876
3-(3,3-diethyl-2,5-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid
CID 59866371
CID 173362541
CID 173362541
dimethyl-[2-(4-methylpyridin-1-ium-1-yl)ethyl]-(3-sulfopropyl)azanium
CID 20671747
3-(4-methylphenyl)sulfonylpropane-1-sulfonic acid
CID 21412919
3-[2-[[4-(dimethylamino)phenyl]diazenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 87732574
2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetic acid;hydrochloride
CID 126959342
4-(5,6-dichloro-3-ethyl-2-methylbenzimidazol-1-ium-1-yl)butane-1-sulfonic acid hydroxide
CID 88731629

Frequently Asked Questions

What is the IUPAC name of 3-(2,4,6-trimethylpyridin-1-ium-1-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(2,4,6-trimethylpyridin-1-ium-1-yl)propane-1-sulfonic acid (CID 172878734) is 3-(2,4,6-trimethylpyridin-1-ium-1-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(2,4,6-trimethylpyridin-1-ium-1-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(2,4,6-trimethylpyridin-1-ium-1-yl)propane-1-sulfonic acid is Cc1cc(C)[n+](CCCS(=O)(=O)O)c(C)c1.
What is the InChIKey of 3-(2,4,6-trimethylpyridin-1-ium-1-yl)propane-1-sulfonic acid?
The InChIKey is IAKIMIPQUUJPOI-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H17NO3S/c1-9-7-10(2)12(11(3)8-9)5-4-6-16(13,14)15/h7-8H,4-6H2,1-3H3/p+1.
What are the key properties of 3-(2,4,6-trimethylpyridin-1-ium-1-yl)propane-1-sulfonic acid?
3-(2,4,6-trimethylpyridin-1-ium-1-yl)propane-1-sulfonic acid has a molecular weight of 244.34 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,6-trimethylpyridin-1-ium-1-yl)propane-1-sulfonic acid is sourced from PubChem (CID 172878734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).