2-ethyl-1-propylpyridin-1-ium;methanesulfonate

C11H19NO3S — CID 171570778

IUPAC2-ethyl-1-propylpyridin-1-ium;methanesulfonate
SMILESCCC[n+]1ccccc1CC.CS(=O)(=O)[O-]
InChIInChI=1S/C10H16N.CH4O3S/c1-3-8-11-9-6-5-7-10(11)4-2;1-5(2,3)4/h5-7,9H,3-4,8H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyYCLKWLCMTIYMOY-UHFFFAOYSA-M
MW245.34 g/mol
LogP1.11
Rot. Bonds3

About 2-ethyl-1-propylpyridin-1-ium;methanesulfonate

2-ethyl-1-propylpyridin-1-ium;methanesulfonate (PubChem CID 171570778) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 2-ethyl-1-propylpyridin-1-ium;methanesulfonate.

Molecular Properties

Compound Name2-ethyl-1-propylpyridin-1-ium;methanesulfonate
PubChem CID171570778
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name2-ethyl-1-propylpyridin-1-ium;methanesulfonate
SMILESCCC[n+]1ccccc1CC.CS(=O)(=O)[O-]
InChIInChI=1S/C10H16N.CH4O3S/c1-3-8-11-9-6-5-7-10(11)4-2;1-5(2,3)4/h5-7,9H,3-4,8H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyYCLKWLCMTIYMOY-UHFFFAOYSA-M
XLogP1.11
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-ethyl-1-propylpyridin-1-ium;methanesulfonate?
The IUPAC name of 2-ethyl-1-propylpyridin-1-ium;methanesulfonate (CID 171570778) is 2-ethyl-1-propylpyridin-1-ium;methanesulfonate.
What is the SMILES notation for 2-ethyl-1-propylpyridin-1-ium;methanesulfonate?
The canonical SMILES for 2-ethyl-1-propylpyridin-1-ium;methanesulfonate is CCC[n+]1ccccc1CC.CS(=O)(=O)[O-].
What is the InChIKey of 2-ethyl-1-propylpyridin-1-ium;methanesulfonate?
The InChIKey is YCLKWLCMTIYMOY-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16N.CH4O3S/c1-3-8-11-9-6-5-7-10(11)4-2;1-5(2,3)4/h5-7,9H,3-4,8H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 2-ethyl-1-propylpyridin-1-ium;methanesulfonate?
2-ethyl-1-propylpyridin-1-ium;methanesulfonate has a molecular weight of 245.34 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-propylpyridin-1-ium;methanesulfonate is sourced from PubChem (CID 171570778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).