2-[diethyl(methyl)azaniumyl]ethanesulfonate

C7H17NO3S — CID 13351076

IUPAC2-[diethyl(methyl)azaniumyl]ethanesulfonate
SMILESCC[N+](C)(CC)CCS(=O)(=O)[O-]
InChIInChI=1S/C7H17NO3S/c1-4-8(3,5-2)6-7-12(9,10)11/h4-7H2,1-3H3
InChIKeyWIZQQCLWKFVNJD-UHFFFAOYSA-N
MW195.28 g/mol
LogP0.02
Rot. Bonds5

About 2-[diethyl(methyl)azaniumyl]ethanesulfonate

2-[diethyl(methyl)azaniumyl]ethanesulfonate (PubChem CID 13351076) has the molecular formula C7H17NO3S and a molecular weight of 195.28 g/mol. Its IUPAC name is 2-[diethyl(methyl)azaniumyl]ethanesulfonate.

Molecular Properties

Compound Name2-[diethyl(methyl)azaniumyl]ethanesulfonate
PubChem CID13351076
Molecular FormulaC7H17NO3S
Molecular Weight195.28 g/mol
Exact Mass195.09
IUPAC Name2-[diethyl(methyl)azaniumyl]ethanesulfonate
SMILESCC[N+](C)(CC)CCS(=O)(=O)[O-]
InChIInChI=1S/C7H17NO3S/c1-4-8(3,5-2)6-7-12(9,10)11/h4-7H2,1-3H3
InChIKeyWIZQQCLWKFVNJD-UHFFFAOYSA-N
XLogP0.02
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[diethyl(methyl)azaniumyl]ethanesulfonate?
The IUPAC name of 2-[diethyl(methyl)azaniumyl]ethanesulfonate (CID 13351076) is 2-[diethyl(methyl)azaniumyl]ethanesulfonate.
What is the SMILES notation for 2-[diethyl(methyl)azaniumyl]ethanesulfonate?
The canonical SMILES for 2-[diethyl(methyl)azaniumyl]ethanesulfonate is CC[N+](C)(CC)CCS(=O)(=O)[O-].
What is the InChIKey of 2-[diethyl(methyl)azaniumyl]ethanesulfonate?
The InChIKey is WIZQQCLWKFVNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO3S/c1-4-8(3,5-2)6-7-12(9,10)11/h4-7H2,1-3H3.
What are the key properties of 2-[diethyl(methyl)azaniumyl]ethanesulfonate?
2-[diethyl(methyl)azaniumyl]ethanesulfonate has a molecular weight of 195.28 g/mol, XLogP of 0.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[diethyl(methyl)azaniumyl]ethanesulfonate is sourced from PubChem (CID 13351076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).