hydron;3-(trimethylazaniumyl)propane-1-sulfonate

C6H16NO3S+ — CID 101248025

IUPAChydron;3-(trimethylazaniumyl)propane-1-sulfonate
SMILESC[N+](C)(C)CCCS(=O)(=O)[O-].[H+]
InChIInChI=1S/C6H15NO3S/c1-7(2,3)5-4-6-11(8,9)10/h4-6H2,1-3H3/p+1
InChIKeyWFJHXXPYPMNRPK-UHFFFAOYSA-O
MW182.26 g/mol
LogP-0.26
Rot. Bonds4

About hydron;3-(trimethylazaniumyl)propane-1-sulfonate

hydron;3-(trimethylazaniumyl)propane-1-sulfonate (PubChem CID 101248025) has the molecular formula C6H16NO3S+ and a molecular weight of 182.26 g/mol. Its IUPAC name is hydron;3-(trimethylazaniumyl)propane-1-sulfonate.

Molecular Properties

Compound Namehydron;3-(trimethylazaniumyl)propane-1-sulfonate
PubChem CID101248025
Molecular FormulaC6H16NO3S+
Molecular Weight182.26 g/mol
Exact Mass182.08
IUPAC Namehydron;3-(trimethylazaniumyl)propane-1-sulfonate
SMILESC[N+](C)(C)CCCS(=O)(=O)[O-].[H+]
InChIInChI=1S/C6H15NO3S/c1-7(2,3)5-4-6-11(8,9)10/h4-6H2,1-3H3/p+1
InChIKeyWFJHXXPYPMNRPK-UHFFFAOYSA-O
XLogP-0.26
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 5-0.26
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_2', 'substructure': 'N/A'}

Analyze hydron;3-(trimethylazaniumyl)propane-1-sulfonate 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 hydron;3-(trimethylazaniumyl)propane-1-sulfonate?
The IUPAC name of hydron;3-(trimethylazaniumyl)propane-1-sulfonate (CID 101248025) is hydron;3-(trimethylazaniumyl)propane-1-sulfonate.
What is the SMILES notation for hydron;3-(trimethylazaniumyl)propane-1-sulfonate?
The canonical SMILES for hydron;3-(trimethylazaniumyl)propane-1-sulfonate is C[N+](C)(C)CCCS(=O)(=O)[O-].[H+].
What is the InChIKey of hydron;3-(trimethylazaniumyl)propane-1-sulfonate?
The InChIKey is WFJHXXPYPMNRPK-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H15NO3S/c1-7(2,3)5-4-6-11(8,9)10/h4-6H2,1-3H3/p+1.
What are the key properties of hydron;3-(trimethylazaniumyl)propane-1-sulfonate?
hydron;3-(trimethylazaniumyl)propane-1-sulfonate has a molecular weight of 182.26 g/mol, XLogP of -0.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydron;3-(trimethylazaniumyl)propane-1-sulfonate is sourced from PubChem (CID 101248025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).