4-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)butane-1-sulfonic acid

C11H22NO4S+ — CID 58213456

IUPAC4-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCC[N+]12CCC(CC1)C(O)C2
InChIInChI=1S/C11H21NO4S/c13-11-9-12(6-3-10(11)4-7-12)5-1-2-8-17(14,15)16/h10-11,13H,1-9H2/p+1
InChIKeyFMXPEPYLRUHQEG-UHFFFAOYSA-O
MW264.37 g/mol
LogP0.26
Rot. Bonds5

About 4-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)butane-1-sulfonic acid

4-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)butane-1-sulfonic acid (PubChem CID 58213456) has the molecular formula C11H22NO4S+ and a molecular weight of 264.37 g/mol. Its IUPAC name is 4-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)butane-1-sulfonic acid
PubChem CID58213456
Molecular FormulaC11H22NO4S+
Molecular Weight264.37 g/mol
Exact Mass264.13
IUPAC Name4-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCC[N+]12CCC(CC1)C(O)C2
InChIInChI=1S/C11H21NO4S/c13-11-9-12(6-3-10(11)4-7-12)5-1-2-8-17(14,15)16/h10-11,13H,1-9H2/p+1
InChIKeyFMXPEPYLRUHQEG-UHFFFAOYSA-O
XLogP0.26
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 50.26
H-Bond Donors ≤ 52
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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)butane-1-sulfonic acid?
The IUPAC name of 4-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)butane-1-sulfonic acid (CID 58213456) is 4-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)butane-1-sulfonic acid.
What is the SMILES notation for 4-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)butane-1-sulfonic acid?
The canonical SMILES for 4-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)butane-1-sulfonic acid is O=S(=O)(O)CCCC[N+]12CCC(CC1)C(O)C2.
What is the InChIKey of 4-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)butane-1-sulfonic acid?
The InChIKey is FMXPEPYLRUHQEG-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H21NO4S/c13-11-9-12(6-3-10(11)4-7-12)5-1-2-8-17(14,15)16/h10-11,13H,1-9H2/p+1.
What are the key properties of 4-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)butane-1-sulfonic acid?
4-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)butane-1-sulfonic acid has a molecular weight of 264.37 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)butane-1-sulfonic acid is sourced from PubChem (CID 58213456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).