bis(2-hydroxyethyl)-dimethylazanium;methanesulfonate

C7H19NO5S — CID 87184423

IUPACbis(2-hydroxyethyl)-dimethylazanium;methanesulfonate
SMILESCS(=O)(=O)[O-].C[N+](C)(CCO)CCO
InChIInChI=1S/C6H16NO2.CH4O3S/c1-7(2,3-5-8)4-6-9;1-5(2,3)4/h8-9H,3-6H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyCEJIWXVUZANIEO-UHFFFAOYSA-M
MW229.30 g/mol
LogP-1.79
Rot. Bonds4

About bis(2-hydroxyethyl)-dimethylazanium;methanesulfonate

bis(2-hydroxyethyl)-dimethylazanium;methanesulfonate (PubChem CID 87184423) has the molecular formula C7H19NO5S and a molecular weight of 229.30 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-dimethylazanium;methanesulfonate.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-dimethylazanium;methanesulfonate
PubChem CID87184423
Molecular FormulaC7H19NO5S
Molecular Weight229.30 g/mol
Exact Mass229.10
IUPAC Namebis(2-hydroxyethyl)-dimethylazanium;methanesulfonate
SMILESCS(=O)(=O)[O-].C[N+](C)(CCO)CCO
InChIInChI=1S/C6H16NO2.CH4O3S/c1-7(2,3-5-8)4-6-9;1-5(2,3)4/h8-9H,3-6H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyCEJIWXVUZANIEO-UHFFFAOYSA-M
XLogP-1.79
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 5-1.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
Methyltriethanolammonium methosulfate
CID 122390
Ethanaminium, N-ethyl-2-hydroxy-N,N-bis(2-hydroxyethyl)-, ethyl sulfate (1:1)
CID 169357
Choline, methanesulfonate (ester)
CID 107476
Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, methyl sulfate (1:1)
CID 103280
Methanesulfonic acid, 1-[bis(2-hydroxyethyl)amino]-, sodium salt (1:1)
CID 23686658
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
Sodium 2-(bis(2-hydroxyethyl)amino)ethane-1-sulfonate
CID 23671640
Tris(2-hydroxyethyl)ammonium methyl sulphate
CID 44145161
Sodium 2-(dimethylamino)-1-hydroxyethanesulfonate
CID 71607346
Sulfuric acid, monomethyl ester, compd. with 2,2'-(methylimino)bis[ethanol] (1:1)
CID 103227

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)-dimethylazanium;methanesulfonate?
The IUPAC name of bis(2-hydroxyethyl)-dimethylazanium;methanesulfonate (CID 87184423) is bis(2-hydroxyethyl)-dimethylazanium;methanesulfonate.
What is the SMILES notation for bis(2-hydroxyethyl)-dimethylazanium;methanesulfonate?
The canonical SMILES for bis(2-hydroxyethyl)-dimethylazanium;methanesulfonate is CS(=O)(=O)[O-].C[N+](C)(CCO)CCO.
What is the InChIKey of bis(2-hydroxyethyl)-dimethylazanium;methanesulfonate?
The InChIKey is CEJIWXVUZANIEO-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H16NO2.CH4O3S/c1-7(2,3-5-8)4-6-9;1-5(2,3)4/h8-9H,3-6H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of bis(2-hydroxyethyl)-dimethylazanium;methanesulfonate?
bis(2-hydroxyethyl)-dimethylazanium;methanesulfonate has a molecular weight of 229.30 g/mol, XLogP of -1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)-dimethylazanium;methanesulfonate is sourced from PubChem (CID 87184423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).