1-azoniabicyclo[2.2.2]octan-3-ylmethyl methanesulfonate chloride

C9H18ClNO3S — CID 10858076

IUPAC1-azoniabicyclo[2.2.2]octan-3-ylmethyl methanesulfonate chloride
SMILESCS(=O)(=O)OCC1C[NH+]2CCC1CC2.[Cl-]
InChIInChI=1S/C9H17NO3S.ClH/c1-14(11,12)13-7-9-6-10-4-2-8(9)3-5-10;/h8-9H,2-7H2,1H3;1H
InChIKeyRNFJXIBMWZZPIX-UHFFFAOYSA-N
MW255.77 g/mol
LogP-4.11
Rot. Bonds3

About 1-azoniabicyclo[2.2.2]octan-3-ylmethyl methanesulfonate chloride

1-azoniabicyclo[2.2.2]octan-3-ylmethyl methanesulfonate chloride (PubChem CID 10858076) has the molecular formula C9H18ClNO3S and a molecular weight of 255.77 g/mol. Its IUPAC name is 1-azoniabicyclo[2.2.2]octan-3-ylmethyl methanesulfonate chloride.

Molecular Properties

Compound Name1-azoniabicyclo[2.2.2]octan-3-ylmethyl methanesulfonate chloride
PubChem CID10858076
Molecular FormulaC9H18ClNO3S
Molecular Weight255.77 g/mol
Exact Mass255.07
IUPAC Name1-azoniabicyclo[2.2.2]octan-3-ylmethyl methanesulfonate chloride
SMILESCS(=O)(=O)OCC1C[NH+]2CCC1CC2.[Cl-]
InChIInChI=1S/C9H17NO3S.ClH/c1-14(11,12)13-7-9-6-10-4-2-8(9)3-5-10;/h8-9H,2-7H2,1H3;1H
InChIKeyRNFJXIBMWZZPIX-UHFFFAOYSA-N
XLogP-4.11
TPSA47.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.77
LogP ≤ 5-4.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-azoniabicyclo[2.2.2]octan-3-ylmethyl methanesulfonate chloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-azoniabicyclo[2.2.2]octan-3-ylmethyl methanesulfonate chloride?
The IUPAC name of 1-azoniabicyclo[2.2.2]octan-3-ylmethyl methanesulfonate chloride (CID 10858076) is 1-azoniabicyclo[2.2.2]octan-3-ylmethyl methanesulfonate chloride.
What is the SMILES notation for 1-azoniabicyclo[2.2.2]octan-3-ylmethyl methanesulfonate chloride?
The canonical SMILES for 1-azoniabicyclo[2.2.2]octan-3-ylmethyl methanesulfonate chloride is CS(=O)(=O)OCC1C[NH+]2CCC1CC2.[Cl-].
What is the InChIKey of 1-azoniabicyclo[2.2.2]octan-3-ylmethyl methanesulfonate chloride?
The InChIKey is RNFJXIBMWZZPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S.ClH/c1-14(11,12)13-7-9-6-10-4-2-8(9)3-5-10;/h8-9H,2-7H2,1H3;1H.
What are the key properties of 1-azoniabicyclo[2.2.2]octan-3-ylmethyl methanesulfonate chloride?
1-azoniabicyclo[2.2.2]octan-3-ylmethyl methanesulfonate chloride has a molecular weight of 255.77 g/mol, XLogP of -4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azoniabicyclo[2.2.2]octan-3-ylmethyl methanesulfonate chloride is sourced from PubChem (CID 10858076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).