1-ethyl-2-propylpiperidin-1-ium;methanesulfonate

C11H25NO3S — CID 171570873

IUPAC1-ethyl-2-propylpiperidin-1-ium;methanesulfonate
SMILESCCCC1CCCC[NH+]1CC.CS(=O)(=O)[O-]
InChIInChI=1S/C10H21N.CH4O3S/c1-3-7-10-8-5-6-9-11(10)4-2;1-5(2,3)4/h10H,3-9H2,1-2H3;1H3,(H,2,3,4)
InChIKeySBKGOCKSGVSNKT-UHFFFAOYSA-N
MW251.39 g/mol
LogP0.41
Rot. Bonds3

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

1-ethyl-2-propylpiperidin-1-ium;methanesulfonate (PubChem CID 171570873) has the molecular formula C11H25NO3S and a molecular weight of 251.39 g/mol. Its IUPAC name is 1-ethyl-2-propylpiperidin-1-ium;methanesulfonate.

Molecular Properties

Compound Name1-ethyl-2-propylpiperidin-1-ium;methanesulfonate
PubChem CID171570873
Molecular FormulaC11H25NO3S
Molecular Weight251.39 g/mol
Exact Mass251.16
IUPAC Name1-ethyl-2-propylpiperidin-1-ium;methanesulfonate
SMILESCCCC1CCCC[NH+]1CC.CS(=O)(=O)[O-]
InChIInChI=1S/C10H21N.CH4O3S/c1-3-7-10-8-5-6-9-11(10)4-2;1-5(2,3)4/h10H,3-9H2,1-2H3;1H3,(H,2,3,4)
InChIKeySBKGOCKSGVSNKT-UHFFFAOYSA-N
XLogP0.41
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-propylpiperidin-1-ium fluoride
CID 171570809
methanesulfonate;1-octyl-2-propylpiperidin-1-ium
CID 171570241
methanesulfonate;1-pentyl-2-propylpyrrolidin-1-ium
CID 171571169
2-butyl-1-pentylpiperidin-1-ium;methanesulfonate
CID 171570420
1,2-dipropylpiperidin-1-ium;trifluoromethanesulfonate
CID 171616125
1-heptyl-2-propylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615803
1-butyl-2-propylpiperidin-1-ium acetate
CID 171570137
1-octyl-2-propylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171615814
1-hexyl-2-propylpiperidin-1-ium chloride
CID 171570151
2-butyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615485
1-butyl-2-propylpyrrolidin-1-ium fluoride
CID 171571217
methanesulfonate;1-methyl-3-propylpiperidin-1-ium
CID 171570862

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-propylpiperidin-1-ium;methanesulfonate?
The IUPAC name of 1-ethyl-2-propylpiperidin-1-ium;methanesulfonate (CID 171570873) is 1-ethyl-2-propylpiperidin-1-ium;methanesulfonate.
What is the SMILES notation for 1-ethyl-2-propylpiperidin-1-ium;methanesulfonate?
The canonical SMILES for 1-ethyl-2-propylpiperidin-1-ium;methanesulfonate is CCCC1CCCC[NH+]1CC.CS(=O)(=O)[O-].
What is the InChIKey of 1-ethyl-2-propylpiperidin-1-ium;methanesulfonate?
The InChIKey is SBKGOCKSGVSNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N.CH4O3S/c1-3-7-10-8-5-6-9-11(10)4-2;1-5(2,3)4/h10H,3-9H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of 1-ethyl-2-propylpiperidin-1-ium;methanesulfonate?
1-ethyl-2-propylpiperidin-1-ium;methanesulfonate has a molecular weight of 251.39 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-propylpiperidin-1-ium;methanesulfonate is sourced from PubChem (CID 171570873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).