3-(dimethylazaniumyl)propane-1-sulfonate

C5H13NO3S — CID 87069334

IUPAC3-(dimethylazaniumyl)propane-1-sulfonate
SMILESC[NH+](C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C5H13NO3S/c1-6(2)4-3-5-10(7,8)9/h3-5H2,1-2H3,(H,7,8,9)
InChIKeyGYJNVSAUBGJVLV-UHFFFAOYSA-N
MW167.23 g/mol
LogP-1.93
Rot. Bonds4

About 3-(dimethylazaniumyl)propane-1-sulfonate

3-(dimethylazaniumyl)propane-1-sulfonate (PubChem CID 87069334) has the molecular formula C5H13NO3S and a molecular weight of 167.23 g/mol. Its IUPAC name is 3-(dimethylazaniumyl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(dimethylazaniumyl)propane-1-sulfonate
PubChem CID87069334
Molecular FormulaC5H13NO3S
Molecular Weight167.23 g/mol
Exact Mass167.06
IUPAC Name3-(dimethylazaniumyl)propane-1-sulfonate
SMILESC[NH+](C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C5H13NO3S/c1-6(2)4-3-5-10(7,8)9/h3-5H2,1-2H3,(H,7,8,9)
InChIKeyGYJNVSAUBGJVLV-UHFFFAOYSA-N
XLogP-1.93
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 5-1.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-(dimethylazaniumyl)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

Related Compounds

Sodium Methyltaurate
CID 23684896
3-(Trimethylammonio)propane-1-sulfonate
CID 30837
CID 6994586
CID 6994586
(3-Methanesulfonylbutan-2-yl)(methyl)amine
CID 54593119
(2-Methanesulfonylethyl)(methyl)amine
CID 3856040
3-(Methylamino)propane-1-sulfonic acid
CID 20504852
2-(Butylamino)ethanesulphonic acid
CID 87147
Ethanesulfonic acid, 2-(methylamino)-, ion(1-)
CID 22500965
(3-Methanesulfonylpropyl)(methyl)amine hydrochloride
CID 137952128
3-(Methylamino)propane-1-sulfonic acid hydrochloride
CID 165669284
3-(Methylamino)propane-1-sulfonyl fluoride hydrochloride
CID 165844984
1-(Methylamino)propane-2-sulfonyl fluoride hydrochloride
CID 165978118

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylazaniumyl)propane-1-sulfonate?
The IUPAC name of 3-(dimethylazaniumyl)propane-1-sulfonate (CID 87069334) is 3-(dimethylazaniumyl)propane-1-sulfonate.
What is the SMILES notation for 3-(dimethylazaniumyl)propane-1-sulfonate?
The canonical SMILES for 3-(dimethylazaniumyl)propane-1-sulfonate is C[NH+](C)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-(dimethylazaniumyl)propane-1-sulfonate?
The InChIKey is GYJNVSAUBGJVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO3S/c1-6(2)4-3-5-10(7,8)9/h3-5H2,1-2H3,(H,7,8,9).
What are the key properties of 3-(dimethylazaniumyl)propane-1-sulfonate?
3-(dimethylazaniumyl)propane-1-sulfonate has a molecular weight of 167.23 g/mol, XLogP of -1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylazaniumyl)propane-1-sulfonate is sourced from PubChem (CID 87069334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).