3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate

C13H20N2O3S — CID 10934973

IUPAC3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate
SMILESCN1CCC[C@H]1c1ccc[n+](CCCS(=O)(=O)[O-])c1
InChIInChI=1S/C13H20N2O3S/c1-14-7-3-6-13(14)12-5-2-8-15(11-12)9-4-10-19(16,17)18/h2,5,8,11,13H,3-4,6-7,9-10H2,1H3/t13-/m0/s1
InChIKeyASRGFSSZDCDLEG-ZDUSSCGKSA-N
MW284.38 g/mol
LogP0.68
Rot. Bonds5

About 3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate

3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate (PubChem CID 10934973) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate
PubChem CID10934973
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate
SMILESCN1CCC[C@H]1c1ccc[n+](CCCS(=O)(=O)[O-])c1
InChIInChI=1S/C13H20N2O3S/c1-14-7-3-6-13(14)12-5-2-8-15(11-12)9-4-10-19(16,17)18/h2,5,8,11,13H,3-4,6-7,9-10H2,1H3/t13-/m0/s1
InChIKeyASRGFSSZDCDLEG-ZDUSSCGKSA-N
XLogP0.68
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(2S)-1-methylpyrrolidin-2-yl]-1-undecylpyridin-1-ium
CID 10003563
1-dodecyl-3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium
CID 162706947
1-decyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium
CID 10025699
1-heptyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide
CID 10045781
2-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]ethanamine chloride
CID 68744713
1-[5-[3,5-bis[5-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium bromide
CID 24754922
1-dec-9-enyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium
CID 10068396
1-ethyl-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium iodide
CID 11551455
3-(1-methylpyrrolidin-2-yl)-1-(12-pyridin-3-yldodecyl)pyridin-1-ium bromide
CID 24779950
3-[(2R)-1-methylpyrrolidin-2-yl]-1-[5-[3-[5-[3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium
CID 59243246
3-(1-methylpyrrolidin-2-yl)-1-[(E)-pent-2-enyl]pyridin-1-ium
CID 21040173
3-(1-methylpyrrolidin-2-yl)-1-[3-[3-[3-[3-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydropyridin-1-ium-1-yl]propyl]-5-[3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]propyl]phenyl]propyl]pyridin-1-ium
CID 70868806

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate?
The IUPAC name of 3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate (CID 10934973) is 3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate?
The canonical SMILES for 3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate is CN1CCC[C@H]1c1ccc[n+](CCCS(=O)(=O)[O-])c1.
What is the InChIKey of 3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate?
The InChIKey is ASRGFSSZDCDLEG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-14-7-3-6-13(14)12-5-2-8-15(11-12)9-4-10-19(16,17)18/h2,5,8,11,13H,3-4,6-7,9-10H2,1H3/t13-/m0/s1.
What are the key properties of 3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate?
3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 284.38 g/mol, XLogP of 0.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 10934973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).