3-[2-hydroxyethyl(dimethyl)azaniumyl]butane-1-sulfonate

C8H19NO4S — CID 171083606

IUPAC3-[2-hydroxyethyl(dimethyl)azaniumyl]butane-1-sulfonate
SMILESCC(CCS(=O)(=O)[O-])[N+](C)(C)CCO
InChIInChI=1S/C8H19NO4S/c1-8(4-7-14(11,12)13)9(2,3)5-6-10/h8,10H,4-7H2,1-3H3
InChIKeyHVSRZHXDSIOEAZ-UHFFFAOYSA-N
MW225.31 g/mol
LogP-0.62
Rot. Bonds6

About 3-[2-hydroxyethyl(dimethyl)azaniumyl]butane-1-sulfonate

3-[2-hydroxyethyl(dimethyl)azaniumyl]butane-1-sulfonate (PubChem CID 171083606) has the molecular formula C8H19NO4S and a molecular weight of 225.31 g/mol. Its IUPAC name is 3-[2-hydroxyethyl(dimethyl)azaniumyl]butane-1-sulfonate.

Molecular Properties

Compound Name3-[2-hydroxyethyl(dimethyl)azaniumyl]butane-1-sulfonate
PubChem CID171083606
Molecular FormulaC8H19NO4S
Molecular Weight225.31 g/mol
Exact Mass225.10
IUPAC Name3-[2-hydroxyethyl(dimethyl)azaniumyl]butane-1-sulfonate
SMILESCC(CCS(=O)(=O)[O-])[N+](C)(C)CCO
InChIInChI=1S/C8H19NO4S/c1-8(4-7-14(11,12)13)9(2,3)5-6-10/h8,10H,4-7H2,1-3H3
InChIKeyHVSRZHXDSIOEAZ-UHFFFAOYSA-N
XLogP-0.62
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 5-0.62
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

1-Propanesulfonic acid, 3-(bis(2-hydroxyethyl)amino)-2-hydroxy-
CID 100210
N-(2-Hydroxyethyl)-N,N-Dimethyl-3-Sulfopropan-1-Aminium
CID 3016020
1-Propanaminium, N-(2-hydroxyethyl)-N,N-dimethyl-3-sulfo-, inner salt
CID 4985784
3-[N-Bis(hydroxyethyl)amino]-2-hydroxypropansulfonsaure
CID 22262377
3-[Bis(2-hydroxyethyl)amino]propanesulphonic acid
CID 94043
(2-Hydroxyethyl)dimethyl(3-sulphopropyl)ammonium hydroxide
CID 3016019
Quats 9
CID 12981667
3-[Tris(2-hydroxyethyl)azaniumyl]propane-1-sulfonate
CID 20545744
(2-Hydroxyethyl)dimethyl(3-sulfopropyl)ammonium Hydroxide Inner Salt 98.0+%
CID 102269415
Bis(2-hydroxyethyl)methyl-3-sulphopropylammonium hydroxide
CID 21149798
C7H19NO5S
CID 170844346
3-[Bis(2-hydroxyethyl)-methylazaniumyl]propane-1-sulfonate;hydrate
CID 170847075

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxyethyl(dimethyl)azaniumyl]butane-1-sulfonate?
The IUPAC name of 3-[2-hydroxyethyl(dimethyl)azaniumyl]butane-1-sulfonate (CID 171083606) is 3-[2-hydroxyethyl(dimethyl)azaniumyl]butane-1-sulfonate.
What is the SMILES notation for 3-[2-hydroxyethyl(dimethyl)azaniumyl]butane-1-sulfonate?
The canonical SMILES for 3-[2-hydroxyethyl(dimethyl)azaniumyl]butane-1-sulfonate is CC(CCS(=O)(=O)[O-])[N+](C)(C)CCO.
What is the InChIKey of 3-[2-hydroxyethyl(dimethyl)azaniumyl]butane-1-sulfonate?
The InChIKey is HVSRZHXDSIOEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO4S/c1-8(4-7-14(11,12)13)9(2,3)5-6-10/h8,10H,4-7H2,1-3H3.
What are the key properties of 3-[2-hydroxyethyl(dimethyl)azaniumyl]butane-1-sulfonate?
3-[2-hydroxyethyl(dimethyl)azaniumyl]butane-1-sulfonate has a molecular weight of 225.31 g/mol, XLogP of -0.62, 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]butane-1-sulfonate is sourced from PubChem (CID 171083606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).