2-hydroxyethyl(trimethyl)azanium;4-methylbenzenesulfonate

C12H21NO4S — CID 10923804

IUPAC2-hydroxyethyl(trimethyl)azanium;4-methylbenzenesulfonate
SMILESC[N+](C)(C)CCO.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H8O3S.C5H14NO/c1-6-2-4-7(5-3-6)11(8,9)10;1-6(2,3)4-5-7/h2-5H,1H3,(H,8,9,10);7H,4-5H2,1-3H3/q;+1/p-1
InChIKeyDVGVMQVOCJNXNJ-UHFFFAOYSA-M
MW275.37 g/mol
LogP0.58
Rot. Bonds3

About 2-hydroxyethyl(trimethyl)azanium;4-methylbenzenesulfonate

2-hydroxyethyl(trimethyl)azanium;4-methylbenzenesulfonate (PubChem CID 10923804) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-hydroxyethyl(trimethyl)azanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-hydroxyethyl(trimethyl)azanium;4-methylbenzenesulfonate
PubChem CID10923804
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name2-hydroxyethyl(trimethyl)azanium;4-methylbenzenesulfonate
SMILESC[N+](C)(C)CCO.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H8O3S.C5H14NO/c1-6-2-4-7(5-3-6)11(8,9)10;1-6(2,3)4-5-7/h2-5H,1H3,(H,8,9,10);7H,4-5H2,1-3H3/q;+1/p-1
InChIKeyDVGVMQVOCJNXNJ-UHFFFAOYSA-M
XLogP0.58
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 50.58
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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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl(trimethyl)azanium;4-methylbenzenesulfonate?
The IUPAC name of 2-hydroxyethyl(trimethyl)azanium;4-methylbenzenesulfonate (CID 10923804) is 2-hydroxyethyl(trimethyl)azanium;4-methylbenzenesulfonate.
What is the SMILES notation for 2-hydroxyethyl(trimethyl)azanium;4-methylbenzenesulfonate?
The canonical SMILES for 2-hydroxyethyl(trimethyl)azanium;4-methylbenzenesulfonate is C[N+](C)(C)CCO.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 2-hydroxyethyl(trimethyl)azanium;4-methylbenzenesulfonate?
The InChIKey is DVGVMQVOCJNXNJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O3S.C5H14NO/c1-6-2-4-7(5-3-6)11(8,9)10;1-6(2,3)4-5-7/h2-5H,1H3,(H,8,9,10);7H,4-5H2,1-3H3/q;+1/p-1.
What are the key properties of 2-hydroxyethyl(trimethyl)azanium;4-methylbenzenesulfonate?
2-hydroxyethyl(trimethyl)azanium;4-methylbenzenesulfonate has a molecular weight of 275.37 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl(trimethyl)azanium;4-methylbenzenesulfonate is sourced from PubChem (CID 10923804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).