[(dimethylamino)methyl-ethylazaniumyl]methanesulfonate

C6H16N2O3S — CID 90874015

IUPAC[(dimethylamino)methyl-ethylazaniumyl]methanesulfonate
SMILESCC[NH+](CN(C)C)CS(=O)(=O)[O-]
InChIInChI=1S/C6H16N2O3S/c1-4-8(5-7(2)3)6-12(9,10)11/h4-6H2,1-3H3,(H,9,10,11)
InChIKeyXDZTWTMVYDHXQG-UHFFFAOYSA-N
MW196.27 g/mol
LogP-2.09
Rot. Bonds5

About [(dimethylamino)methyl-ethylazaniumyl]methanesulfonate

[(dimethylamino)methyl-ethylazaniumyl]methanesulfonate (PubChem CID 90874015) has the molecular formula C6H16N2O3S and a molecular weight of 196.27 g/mol. Its IUPAC name is [(dimethylamino)methyl-ethylazaniumyl]methanesulfonate.

Molecular Properties

Compound Name[(dimethylamino)methyl-ethylazaniumyl]methanesulfonate
PubChem CID90874015
Molecular FormulaC6H16N2O3S
Molecular Weight196.27 g/mol
Exact Mass196.09
IUPAC Name[(dimethylamino)methyl-ethylazaniumyl]methanesulfonate
SMILESCC[NH+](CN(C)C)CS(=O)(=O)[O-]
InChIInChI=1S/C6H16N2O3S/c1-4-8(5-7(2)3)6-12(9,10)11/h4-6H2,1-3H3,(H,9,10,11)
InChIKeyXDZTWTMVYDHXQG-UHFFFAOYSA-N
XLogP-2.09
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 5-2.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(dimethylamino)methyl-ethylazaniumyl]methanesulfonate?
The IUPAC name of [(dimethylamino)methyl-ethylazaniumyl]methanesulfonate (CID 90874015) is [(dimethylamino)methyl-ethylazaniumyl]methanesulfonate.
What is the SMILES notation for [(dimethylamino)methyl-ethylazaniumyl]methanesulfonate?
The canonical SMILES for [(dimethylamino)methyl-ethylazaniumyl]methanesulfonate is CC[NH+](CN(C)C)CS(=O)(=O)[O-].
What is the InChIKey of [(dimethylamino)methyl-ethylazaniumyl]methanesulfonate?
The InChIKey is XDZTWTMVYDHXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2O3S/c1-4-8(5-7(2)3)6-12(9,10)11/h4-6H2,1-3H3,(H,9,10,11).
What are the key properties of [(dimethylamino)methyl-ethylazaniumyl]methanesulfonate?
[(dimethylamino)methyl-ethylazaniumyl]methanesulfonate has a molecular weight of 196.27 g/mol, XLogP of -2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(dimethylamino)methyl-ethylazaniumyl]methanesulfonate is sourced from PubChem (CID 90874015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).