3-[2-hydroxyethyl(dimethyl)azaniumyl]propane-1-sulfonate;hydrate

C7H19NO5S — CID 170844346

IUPAC3-[2-hydroxyethyl(dimethyl)azaniumyl]propane-1-sulfonate;hydrate
SMILESC[N+](C)(CCO)CCCS(=O)(=O)[O-].O
InChIInChI=1S/C7H17NO4S.H2O/c1-8(2,5-6-9)4-3-7-13(10,11)12;/h9H,3-7H2,1-2H3;1H2
InChIKeyQDYXZZUKRVDVEQ-UHFFFAOYSA-N
MW229.30 g/mol
LogP-1.83
Rot. Bonds6

About 3-[2-hydroxyethyl(dimethyl)azaniumyl]propane-1-sulfonate;hydrate

3-[2-hydroxyethyl(dimethyl)azaniumyl]propane-1-sulfonate;hydrate (PubChem CID 170844346) has the molecular formula C7H19NO5S and a molecular weight of 229.30 g/mol. Its IUPAC name is 3-[2-hydroxyethyl(dimethyl)azaniumyl]propane-1-sulfonate;hydrate.

Molecular Properties

Compound Name3-[2-hydroxyethyl(dimethyl)azaniumyl]propane-1-sulfonate;hydrate
PubChem CID170844346
Molecular FormulaC7H19NO5S
Molecular Weight229.30 g/mol
Exact Mass229.10
IUPAC Name3-[2-hydroxyethyl(dimethyl)azaniumyl]propane-1-sulfonate;hydrate
SMILESC[N+](C)(CCO)CCCS(=O)(=O)[O-].O
InChIInChI=1S/C7H17NO4S.H2O/c1-8(2,5-6-9)4-3-7-13(10,11)12;/h9H,3-7H2,1-2H3;1H2
InChIKeyQDYXZZUKRVDVEQ-UHFFFAOYSA-N
XLogP-1.83
TPSA108.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 5-1.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

2-(Bis(2-hydroxyethyl)amino)ethanesulphonic acid
CID 73243
1-Propanesulfonic acid, 3-(bis(2-hydroxyethyl)amino)-2-hydroxy-
CID 100210
N-(2-Hydroxyethyl)-N,N-Dimethyl-3-Sulfopropan-1-Aminium
CID 3016020
(2-Hydroxyethyl)dimethyl(3-sulphopropyl)ammonium hydroxide
CID 3016019
1-Propanaminium, N-(2-hydroxyethyl)-N,N-dimethyl-3-sulfo-, inner salt
CID 4985784
Sodium 2-(bis(2-hydroxyethyl)amino)ethane-1-sulfonate
CID 23671640
Sodium 2-(dimethylamino)-1-hydroxyethanesulfonate
CID 71607346
2-[2-Hydroxyethyl(methyl)amino]ethanesulfonic acid
CID 13587844
2-Hydroxyethyl-trimethylammonium methanesulfonate
CID 21118267
Bis-hydroxyethylaminoethane sulfonic acid
CID 21932458
3-[N-Bis(hydroxyethyl)amino]-2-hydroxypropansulfonsaure
CID 22262377
N-bis-(hydroxyethyl)-2-aminoethanesulfonic acid
CID 22348500

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxyethyl(dimethyl)azaniumyl]propane-1-sulfonate;hydrate?
The IUPAC name of 3-[2-hydroxyethyl(dimethyl)azaniumyl]propane-1-sulfonate;hydrate (CID 170844346) is 3-[2-hydroxyethyl(dimethyl)azaniumyl]propane-1-sulfonate;hydrate.
What is the SMILES notation for 3-[2-hydroxyethyl(dimethyl)azaniumyl]propane-1-sulfonate;hydrate?
The canonical SMILES for 3-[2-hydroxyethyl(dimethyl)azaniumyl]propane-1-sulfonate;hydrate is C[N+](C)(CCO)CCCS(=O)(=O)[O-].O.
What is the InChIKey of 3-[2-hydroxyethyl(dimethyl)azaniumyl]propane-1-sulfonate;hydrate?
The InChIKey is QDYXZZUKRVDVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO4S.H2O/c1-8(2,5-6-9)4-3-7-13(10,11)12;/h9H,3-7H2,1-2H3;1H2.
What are the key properties of 3-[2-hydroxyethyl(dimethyl)azaniumyl]propane-1-sulfonate;hydrate?
3-[2-hydroxyethyl(dimethyl)azaniumyl]propane-1-sulfonate;hydrate has a molecular weight of 229.30 g/mol, XLogP of -1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxyethyl(dimethyl)azaniumyl]propane-1-sulfonate;hydrate is sourced from PubChem (CID 170844346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).