bis(2-hydroxyethyl)-dimethylazanium;4-methylbenzenesulfonic acid

C13H24NO5S+ — CID 57483597

IUPACbis(2-hydroxyethyl)-dimethylazanium;4-methylbenzenesulfonic acid
SMILESC[N+](C)(CCO)CCO.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C6H16NO2/c1-6-2-4-7(5-3-6)11(8,9)10;1-7(2,3-5-8)4-6-9/h2-5H,1H3,(H,8,9,10);8-9H,3-6H2,1-2H3/q;+1
InChIKeyITJAENNXRUUNGP-UHFFFAOYSA-N
MW306.40 g/mol
LogP0.29
Rot. Bonds5

About bis(2-hydroxyethyl)-dimethylazanium;4-methylbenzenesulfonic acid

bis(2-hydroxyethyl)-dimethylazanium;4-methylbenzenesulfonic acid (PubChem CID 57483597) has the molecular formula C13H24NO5S+ and a molecular weight of 306.40 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-dimethylazanium;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-dimethylazanium;4-methylbenzenesulfonic acid
PubChem CID57483597
Molecular FormulaC13H24NO5S+
Molecular Weight306.40 g/mol
Exact Mass306.14
IUPAC Namebis(2-hydroxyethyl)-dimethylazanium;4-methylbenzenesulfonic acid
SMILESC[N+](C)(CCO)CCO.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C6H16NO2/c1-6-2-4-7(5-3-6)11(8,9)10;1-7(2,3-5-8)4-6-9/h2-5H,1H3,(H,8,9,10);8-9H,3-6H2,1-2H3/q;+1
InChIKeyITJAENNXRUUNGP-UHFFFAOYSA-N
XLogP0.29
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 50.29
H-Bond Donors ≤ 53
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

Morpholine, 4-methylbenzenesulfonate (1:1)
CID 83691
dodecylbenzenesulfonic acid, triethanolamine salt
CID 33782
Benzenesulfonic acid, tridecyl-, compd. with 2,2',2''-nitrilotris(ethanol) (1:1)
CID 3017294
Benzenesulfonic acid, 4-methyl-, compd. with N,N-diethylethanamine (1:1)
CID 161127
2-Propanol, 1,1'-iminobis-, 4-methylbenzenesulfonate (1:1)
CID 44147244
Tetraethylammonium p-toluenesulphonate
CID 101846
(2-Hydroxy-1,1-dimethylethyl)ammonium toluene-4-sulphonate
CID 109960
N-(2-Hydroxyethyl)-N-(3-hydroxypropyl)-p-toluenesulphonamide
CID 81421
1-Tosylazetidin-3-OL
CID 3768999
Protecton
CID 284314
N,N-Bis(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 81565
benzenesulfonic acid, decyl-, triethanolanine salt
CID 3048793

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)-dimethylazanium;4-methylbenzenesulfonic acid?
The IUPAC name of bis(2-hydroxyethyl)-dimethylazanium;4-methylbenzenesulfonic acid (CID 57483597) is bis(2-hydroxyethyl)-dimethylazanium;4-methylbenzenesulfonic acid.
What is the SMILES notation for bis(2-hydroxyethyl)-dimethylazanium;4-methylbenzenesulfonic acid?
The canonical SMILES for bis(2-hydroxyethyl)-dimethylazanium;4-methylbenzenesulfonic acid is C[N+](C)(CCO)CCO.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of bis(2-hydroxyethyl)-dimethylazanium;4-methylbenzenesulfonic acid?
The InChIKey is ITJAENNXRUUNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C6H16NO2/c1-6-2-4-7(5-3-6)11(8,9)10;1-7(2,3-5-8)4-6-9/h2-5H,1H3,(H,8,9,10);8-9H,3-6H2,1-2H3/q;+1.
What are the key properties of bis(2-hydroxyethyl)-dimethylazanium;4-methylbenzenesulfonic acid?
bis(2-hydroxyethyl)-dimethylazanium;4-methylbenzenesulfonic acid has a molecular weight of 306.40 g/mol, XLogP of 0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)-dimethylazanium;4-methylbenzenesulfonic acid is sourced from PubChem (CID 57483597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).