sodium 2-(dimethylamino)-1-hydroxyethanesulfonate

C4H10NNaO4S — CID 71607346

IUPACsodium 2-(dimethylamino)-1-hydroxyethanesulfonate
SMILESCN(C)CC(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H11NO4S.Na/c1-5(2)3-4(6)10(7,8)9;/h4,6H,3H2,1-2H3,(H,7,8,9);/q;+1/p-1
InChIKeyIXCOLRNWVTZDBE-UHFFFAOYSA-M
MW191.18 g/mol
LogP-4.58
Rot. Bonds3

About sodium 2-(dimethylamino)-1-hydroxyethanesulfonate

sodium 2-(dimethylamino)-1-hydroxyethanesulfonate (PubChem CID 71607346) has the molecular formula C4H10NNaO4S and a molecular weight of 191.18 g/mol. Its IUPAC name is sodium 2-(dimethylamino)-1-hydroxyethanesulfonate.

Molecular Properties

Compound Namesodium 2-(dimethylamino)-1-hydroxyethanesulfonate
PubChem CID71607346
Molecular FormulaC4H10NNaO4S
Molecular Weight191.18 g/mol
Exact Mass191.02
IUPAC Namesodium 2-(dimethylamino)-1-hydroxyethanesulfonate
SMILESCN(C)CC(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H11NO4S.Na/c1-5(2)3-4(6)10(7,8)9;/h4,6H,3H2,1-2H3,(H,7,8,9);/q;+1/p-1
InChIKeyIXCOLRNWVTZDBE-UHFFFAOYSA-M
XLogP-4.58
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.18
LogP ≤ 5-4.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(Bis(2-hydroxyethyl)amino)ethanesulphonic acid
CID 73243
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
2-[2-Hydroxyethyl(methyl)amino]ethanesulfonic acid
CID 13587844
2-Hydroxyethyl-trimethylammonium methanesulfonate
CID 21118267
Bis-hydroxyethylaminoethane sulfonic acid
CID 21932458
N-bis-(hydroxyethyl)-2-aminoethanesulfonic acid
CID 22348500
potassium N,N-bis-(hydroxyethyl)-2-aminoethanesulfonate
CID 58122640
(2-Hydroxyethyl)dimethyl(3-sulphopropyl)ammonium hydroxide
CID 3016019
2-[Bis(2-hydroxyethyl)amino]ethanesulfonate
CID 4189398

Frequently Asked Questions

What is the IUPAC name of sodium 2-(dimethylamino)-1-hydroxyethanesulfonate?
The IUPAC name of sodium 2-(dimethylamino)-1-hydroxyethanesulfonate (CID 71607346) is sodium 2-(dimethylamino)-1-hydroxyethanesulfonate.
What is the SMILES notation for sodium 2-(dimethylamino)-1-hydroxyethanesulfonate?
The canonical SMILES for sodium 2-(dimethylamino)-1-hydroxyethanesulfonate is CN(C)CC(O)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(dimethylamino)-1-hydroxyethanesulfonate?
The InChIKey is IXCOLRNWVTZDBE-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H11NO4S.Na/c1-5(2)3-4(6)10(7,8)9;/h4,6H,3H2,1-2H3,(H,7,8,9);/q;+1/p-1.
What are the key properties of sodium 2-(dimethylamino)-1-hydroxyethanesulfonate?
sodium 2-(dimethylamino)-1-hydroxyethanesulfonate has a molecular weight of 191.18 g/mol, XLogP of -4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(dimethylamino)-1-hydroxyethanesulfonate is sourced from PubChem (CID 71607346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).