2-carboxyethyl-ethyl-dimethylazanium;methanesulfonate

C8H19NO5S — CID 161394342

IUPAC2-carboxyethyl-ethyl-dimethylazanium;methanesulfonate
SMILESCC[N+](C)(C)CCC(=O)O.CS(=O)(=O)[O-]
InChIInChI=1S/C7H15NO2.CH4O3S/c1-4-8(2,3)6-5-7(9)10;1-5(2,3)4/h4-6H2,1-3H3;1H3,(H,2,3,4)
InChIKeyPHLVZQYFADYYPC-UHFFFAOYSA-N
MW241.31 g/mol
LogP-0.28
Rot. Bonds4

About 2-carboxyethyl-ethyl-dimethylazanium;methanesulfonate

2-carboxyethyl-ethyl-dimethylazanium;methanesulfonate (PubChem CID 161394342) has the molecular formula C8H19NO5S and a molecular weight of 241.31 g/mol. Its IUPAC name is 2-carboxyethyl-ethyl-dimethylazanium;methanesulfonate.

Molecular Properties

Compound Name2-carboxyethyl-ethyl-dimethylazanium;methanesulfonate
PubChem CID161394342
Molecular FormulaC8H19NO5S
Molecular Weight241.31 g/mol
Exact Mass241.10
IUPAC Name2-carboxyethyl-ethyl-dimethylazanium;methanesulfonate
SMILESCC[N+](C)(C)CCC(=O)O.CS(=O)(=O)[O-]
InChIInChI=1S/C7H15NO2.CH4O3S/c1-4-8(2,3)6-5-7(9)10;1-5(2,3)4/h4-6H2,1-3H3;1H3,(H,2,3,4)
InChIKeyPHLVZQYFADYYPC-UHFFFAOYSA-N
XLogP-0.28
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 5-0.28
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

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Frequently Asked Questions

What is the IUPAC name of 2-carboxyethyl-ethyl-dimethylazanium;methanesulfonate?
The IUPAC name of 2-carboxyethyl-ethyl-dimethylazanium;methanesulfonate (CID 161394342) is 2-carboxyethyl-ethyl-dimethylazanium;methanesulfonate.
What is the SMILES notation for 2-carboxyethyl-ethyl-dimethylazanium;methanesulfonate?
The canonical SMILES for 2-carboxyethyl-ethyl-dimethylazanium;methanesulfonate is CC[N+](C)(C)CCC(=O)O.CS(=O)(=O)[O-].
What is the InChIKey of 2-carboxyethyl-ethyl-dimethylazanium;methanesulfonate?
The InChIKey is PHLVZQYFADYYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2.CH4O3S/c1-4-8(2,3)6-5-7(9)10;1-5(2,3)4/h4-6H2,1-3H3;1H3,(H,2,3,4).
What are the key properties of 2-carboxyethyl-ethyl-dimethylazanium;methanesulfonate?
2-carboxyethyl-ethyl-dimethylazanium;methanesulfonate has a molecular weight of 241.31 g/mol, XLogP of -0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethyl-ethyl-dimethylazanium;methanesulfonate is sourced from PubChem (CID 161394342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).