3-(1-methylpiperidin-1-ium-1-yl)propyl ethanesulfonate

C11H24NO3S+ — CID 137448390

IUPAC3-(1-methylpiperidin-1-ium-1-yl)propyl ethanesulfonate
SMILESCCS(=O)(=O)OCCC[N+]1(C)CCCCC1
InChIInChI=1S/C11H24NO3S/c1-3-16(13,14)15-11-7-10-12(2)8-5-4-6-9-12/h3-11H2,1-2H3/q+1
InChIKeyRDGFZZAQMDINLW-UHFFFAOYSA-N
MW250.38 g/mol
LogP1.37
Rot. Bonds6

About 3-(1-methylpiperidin-1-ium-1-yl)propyl ethanesulfonate

3-(1-methylpiperidin-1-ium-1-yl)propyl ethanesulfonate (PubChem CID 137448390) has the molecular formula C11H24NO3S+ and a molecular weight of 250.38 g/mol. Its IUPAC name is 3-(1-methylpiperidin-1-ium-1-yl)propyl ethanesulfonate.

Molecular Properties

Compound Name3-(1-methylpiperidin-1-ium-1-yl)propyl ethanesulfonate
PubChem CID137448390
Molecular FormulaC11H24NO3S+
Molecular Weight250.38 g/mol
Exact Mass250.15
IUPAC Name3-(1-methylpiperidin-1-ium-1-yl)propyl ethanesulfonate
SMILESCCS(=O)(=O)OCCC[N+]1(C)CCCCC1
InChIInChI=1S/C11H24NO3S/c1-3-16(13,14)15-11-7-10-12(2)8-5-4-6-9-12/h3-11H2,1-2H3/q+1
InChIKeyRDGFZZAQMDINLW-UHFFFAOYSA-N
XLogP1.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(1-methylpiperidin-1-ium-1-yl)propyl ethanesulfonate 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

2-(1-methylpiperidin-1-ium-1-yl)ethyl ethanesulfonate
CID 137445601
3-ethylsulfonyloxypropyl ethanesulfonate
CID 87127972
1-methyl-1-[10-(1-methylpiperidin-1-ium-1-yl)decyl]piperidin-1-ium
CID 3048054
1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium
CID 10650384
methane;2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen sulfate;chloride
CID 90271490
1-heptyl-1-methylpyrrolidin-1-ium;methanesulfonate
CID 171569555
1-hexyl-1-methylpyrrolidin-1-ium;methanesulfonate
CID 86213059
1-butyl-1-methylpyrrolidin-1-ium iodide
CID 11076461
pentyl ethanesulfonate
CID 19609002
1-hexadecyl-1-methylazocan-1-ium bromide
CID 44612945
1-methyl-1-propylpiperidin-1-ium;1-methyl-1-propylpyrrolidin-1-ium
CID 160666992
1-methyl-1-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]pyrrolidin-1-ium bromide
CID 156595016

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpiperidin-1-ium-1-yl)propyl ethanesulfonate?
The IUPAC name of 3-(1-methylpiperidin-1-ium-1-yl)propyl ethanesulfonate (CID 137448390) is 3-(1-methylpiperidin-1-ium-1-yl)propyl ethanesulfonate.
What is the SMILES notation for 3-(1-methylpiperidin-1-ium-1-yl)propyl ethanesulfonate?
The canonical SMILES for 3-(1-methylpiperidin-1-ium-1-yl)propyl ethanesulfonate is CCS(=O)(=O)OCCC[N+]1(C)CCCCC1.
What is the InChIKey of 3-(1-methylpiperidin-1-ium-1-yl)propyl ethanesulfonate?
The InChIKey is RDGFZZAQMDINLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24NO3S/c1-3-16(13,14)15-11-7-10-12(2)8-5-4-6-9-12/h3-11H2,1-2H3/q+1.
What are the key properties of 3-(1-methylpiperidin-1-ium-1-yl)propyl ethanesulfonate?
3-(1-methylpiperidin-1-ium-1-yl)propyl ethanesulfonate has a molecular weight of 250.38 g/mol, XLogP of 1.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpiperidin-1-ium-1-yl)propyl ethanesulfonate is sourced from PubChem (CID 137448390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).