2-(1-methylpiperidin-1-ium-1-yl)ethyl methanesulfonate

C9H20NO3S+ — CID 137445661

IUPAC2-(1-methylpiperidin-1-ium-1-yl)ethyl methanesulfonate
SMILESC[N+]1(CCOS(C)(=O)=O)CCCCC1
InChIInChI=1S/C9H20NO3S/c1-10(6-4-3-5-7-10)8-9-13-14(2,11)12/h3-9H2,1-2H3/q+1
InChIKeyHWSYDBGHYHZIBX-UHFFFAOYSA-N
MW222.33 g/mol
LogP0.59
Rot. Bonds4

About 2-(1-methylpiperidin-1-ium-1-yl)ethyl methanesulfonate

2-(1-methylpiperidin-1-ium-1-yl)ethyl methanesulfonate (PubChem CID 137445661) has the molecular formula C9H20NO3S+ and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-(1-methylpiperidin-1-ium-1-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(1-methylpiperidin-1-ium-1-yl)ethyl methanesulfonate
PubChem CID137445661
Molecular FormulaC9H20NO3S+
Molecular Weight222.33 g/mol
Exact Mass222.12
IUPAC Name2-(1-methylpiperidin-1-ium-1-yl)ethyl methanesulfonate
SMILESC[N+]1(CCOS(C)(=O)=O)CCCCC1
InChIInChI=1S/C9H20NO3S/c1-10(6-4-3-5-7-10)8-9-13-14(2,11)12/h3-9H2,1-2H3/q+1
InChIKeyHWSYDBGHYHZIBX-UHFFFAOYSA-N
XLogP0.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-(1-methylpiperidin-1-ium-1-yl)ethyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methanesulfonic Acid 3-piperidin-1-yl-propyl ester
CID 54537902
3-(4,4-Difluoropiperidin-1-yl)propyl methanesulfonate
CID 90288851
3-(4-Fluoropiperidin-1-yl)propyl methanesulfonate
CID 90288942
2-(4,4-Difluoropiperidin-1-yl)ethyl methanesulfonate
CID 118647094
3-(3,3-Difluoropiperidin-1-yl)propyl methanesulfonate
CID 122552748
2-(1-Methylpiperidin-1-ium-1-yl)ethyl 2,2,2-trifluoroethanesulfonate
CID 137445670
2-(3-Fluoropiperidin-1-yl)ethyl methanesulfonate
CID 147354686
2-(3,3-Difluoropiperidin-1-yl)ethyl methanesulfonate
CID 147902854
2-[(3S)-3-fluoropiperidin-1-yl]ethyl methanesulfonate
CID 156310210
1-(2-Methoxyethyl)piperidine-4-sulfonyl fluoride
CID 166746756
Propan-2-yl 2-piperidin-1-ylethanesulfonate
CID 12260011
2-Piperidin-1-ylethyl ethanesulfonate
CID 18673395

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-1-ium-1-yl)ethyl methanesulfonate?
The IUPAC name of 2-(1-methylpiperidin-1-ium-1-yl)ethyl methanesulfonate (CID 137445661) is 2-(1-methylpiperidin-1-ium-1-yl)ethyl methanesulfonate.
What is the SMILES notation for 2-(1-methylpiperidin-1-ium-1-yl)ethyl methanesulfonate?
The canonical SMILES for 2-(1-methylpiperidin-1-ium-1-yl)ethyl methanesulfonate is C[N+]1(CCOS(C)(=O)=O)CCCCC1.
What is the InChIKey of 2-(1-methylpiperidin-1-ium-1-yl)ethyl methanesulfonate?
The InChIKey is HWSYDBGHYHZIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20NO3S/c1-10(6-4-3-5-7-10)8-9-13-14(2,11)12/h3-9H2,1-2H3/q+1.
What are the key properties of 2-(1-methylpiperidin-1-ium-1-yl)ethyl methanesulfonate?
2-(1-methylpiperidin-1-ium-1-yl)ethyl methanesulfonate has a molecular weight of 222.33 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-1-ium-1-yl)ethyl methanesulfonate is sourced from PubChem (CID 137445661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).