2-[ethyl(dimethyl)azaniumyl]ethanesulfonate

C6H15NO3S — CID 13351074

IUPAC2-[ethyl(dimethyl)azaniumyl]ethanesulfonate
SMILESCC[N+](C)(C)CCS(=O)(=O)[O-]
InChIInChI=1S/C6H15NO3S/c1-4-7(2,3)5-6-11(8,9)10/h4-6H2,1-3H3
InChIKeyKVZJYTYJVTWZTE-UHFFFAOYSA-N
MW181.26 g/mol
LogP-0.37
Rot. Bonds4

About 2-[ethyl(dimethyl)azaniumyl]ethanesulfonate

2-[ethyl(dimethyl)azaniumyl]ethanesulfonate (PubChem CID 13351074) has the molecular formula C6H15NO3S and a molecular weight of 181.26 g/mol. Its IUPAC name is 2-[ethyl(dimethyl)azaniumyl]ethanesulfonate.

Molecular Properties

Compound Name2-[ethyl(dimethyl)azaniumyl]ethanesulfonate
PubChem CID13351074
Molecular FormulaC6H15NO3S
Molecular Weight181.26 g/mol
Exact Mass181.08
IUPAC Name2-[ethyl(dimethyl)azaniumyl]ethanesulfonate
SMILESCC[N+](C)(C)CCS(=O)(=O)[O-]
InChIInChI=1S/C6H15NO3S/c1-4-7(2,3)5-6-11(8,9)10/h4-6H2,1-3H3
InChIKeyKVZJYTYJVTWZTE-UHFFFAOYSA-N
XLogP-0.37
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 5-0.37
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-[ethyl(dimethyl)azaniumyl]ethanesulfonate?
The IUPAC name of 2-[ethyl(dimethyl)azaniumyl]ethanesulfonate (CID 13351074) is 2-[ethyl(dimethyl)azaniumyl]ethanesulfonate.
What is the SMILES notation for 2-[ethyl(dimethyl)azaniumyl]ethanesulfonate?
The canonical SMILES for 2-[ethyl(dimethyl)azaniumyl]ethanesulfonate is CC[N+](C)(C)CCS(=O)(=O)[O-].
What is the InChIKey of 2-[ethyl(dimethyl)azaniumyl]ethanesulfonate?
The InChIKey is KVZJYTYJVTWZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO3S/c1-4-7(2,3)5-6-11(8,9)10/h4-6H2,1-3H3.
What are the key properties of 2-[ethyl(dimethyl)azaniumyl]ethanesulfonate?
2-[ethyl(dimethyl)azaniumyl]ethanesulfonate has a molecular weight of 181.26 g/mol, XLogP of -0.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(dimethyl)azaniumyl]ethanesulfonate is sourced from PubChem (CID 13351074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).