3-(dimethylazaniumyl)propane-1-sulfonate;ethane;3-(trimethylazaniumyl)propane-1-sulfonate

C13H34N2O6S2 — CID 54124449

IUPAC3-(dimethylazaniumyl)propane-1-sulfonate;ethane;3-(trimethylazaniumyl)propane-1-sulfonate
SMILESCC.C[N+](C)(C)CCCS(=O)(=O)[O-].C[NH+](C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C6H15NO3S.C5H13NO3S.C2H6/c1-7(2,3)5-4-6-11(8,9)10;1-6(2)4-3-5-10(7,8)9;1-2/h4-6H2,1-3H3;3-5H2,1-2H3,(H,7,8,9);1-2H3
InChIKeyNPZAUZBCEWTMBL-UHFFFAOYSA-N
MW378.56 g/mol
LogP-1.28
Rot. Bonds8

About 3-(dimethylazaniumyl)propane-1-sulfonate;ethane;3-(trimethylazaniumyl)propane-1-sulfonate

3-(dimethylazaniumyl)propane-1-sulfonate;ethane;3-(trimethylazaniumyl)propane-1-sulfonate (PubChem CID 54124449) has the molecular formula C13H34N2O6S2 and a molecular weight of 378.56 g/mol. Its IUPAC name is 3-(dimethylazaniumyl)propane-1-sulfonate;ethane;3-(trimethylazaniumyl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(dimethylazaniumyl)propane-1-sulfonate;ethane;3-(trimethylazaniumyl)propane-1-sulfonate
PubChem CID54124449
Molecular FormulaC13H34N2O6S2
Molecular Weight378.56 g/mol
Exact Mass378.19
IUPAC Name3-(dimethylazaniumyl)propane-1-sulfonate;ethane;3-(trimethylazaniumyl)propane-1-sulfonate
SMILESCC.C[N+](C)(C)CCCS(=O)(=O)[O-].C[NH+](C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C6H15NO3S.C5H13NO3S.C2H6/c1-7(2,3)5-4-6-11(8,9)10;1-6(2)4-3-5-10(7,8)9;1-2/h4-6H2,1-3H3;3-5H2,1-2H3,(H,7,8,9);1-2H3
InChIKeyNPZAUZBCEWTMBL-UHFFFAOYSA-N
XLogP-1.28
TPSA118.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 5-1.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 3-(dimethylazaniumyl)propane-1-sulfonate;ethane;3-(trimethylazaniumyl)propane-1-sulfonate?
The IUPAC name of 3-(dimethylazaniumyl)propane-1-sulfonate;ethane;3-(trimethylazaniumyl)propane-1-sulfonate (CID 54124449) is 3-(dimethylazaniumyl)propane-1-sulfonate;ethane;3-(trimethylazaniumyl)propane-1-sulfonate.
What is the SMILES notation for 3-(dimethylazaniumyl)propane-1-sulfonate;ethane;3-(trimethylazaniumyl)propane-1-sulfonate?
The canonical SMILES for 3-(dimethylazaniumyl)propane-1-sulfonate;ethane;3-(trimethylazaniumyl)propane-1-sulfonate is CC.C[N+](C)(C)CCCS(=O)(=O)[O-].C[NH+](C)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-(dimethylazaniumyl)propane-1-sulfonate;ethane;3-(trimethylazaniumyl)propane-1-sulfonate?
The InChIKey is NPZAUZBCEWTMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO3S.C5H13NO3S.C2H6/c1-7(2,3)5-4-6-11(8,9)10;1-6(2)4-3-5-10(7,8)9;1-2/h4-6H2,1-3H3;3-5H2,1-2H3,(H,7,8,9);1-2H3.
What are the key properties of 3-(dimethylazaniumyl)propane-1-sulfonate;ethane;3-(trimethylazaniumyl)propane-1-sulfonate?
3-(dimethylazaniumyl)propane-1-sulfonate;ethane;3-(trimethylazaniumyl)propane-1-sulfonate has a molecular weight of 378.56 g/mol, XLogP of -1.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylazaniumyl)propane-1-sulfonate;ethane;3-(trimethylazaniumyl)propane-1-sulfonate is sourced from PubChem (CID 54124449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).