2-aminoethanesulfonic acid;N,N-diethylethanamine

C8H22N2O3S — CID 13070088

IUPAC2-aminoethanesulfonic acid;N,N-diethylethanamine
SMILESCCN(CC)CC.NCCS(=O)(=O)O
InChIInChI=1S/C6H15N.C2H7NO3S/c1-4-7(5-2)6-3;3-1-2-7(4,5)6/h4-6H2,1-3H3;1-3H2,(H,4,5,6)
InChIKeyOFGSMYBENDTHEF-UHFFFAOYSA-N
MW226.34 g/mol
LogP0.18
Rot. Bonds5

About 2-aminoethanesulfonic acid;N,N-diethylethanamine

2-aminoethanesulfonic acid;N,N-diethylethanamine (PubChem CID 13070088) has the molecular formula C8H22N2O3S and a molecular weight of 226.34 g/mol. Its IUPAC name is 2-aminoethanesulfonic acid;N,N-diethylethanamine.

Molecular Properties

Compound Name2-aminoethanesulfonic acid;N,N-diethylethanamine
PubChem CID13070088
Molecular FormulaC8H22N2O3S
Molecular Weight226.34 g/mol
Exact Mass226.14
IUPAC Name2-aminoethanesulfonic acid;N,N-diethylethanamine
SMILESCCN(CC)CC.NCCS(=O)(=O)O
InChIInChI=1S/C6H15N.C2H7NO3S/c1-4-7(5-2)6-3;3-1-2-7(4,5)6/h4-6H2,1-3H3;1-3H2,(H,4,5,6)
InChIKeyOFGSMYBENDTHEF-UHFFFAOYSA-N
XLogP0.18
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethanesulfonic acid;N,N-diethylethanamine?
The IUPAC name of 2-aminoethanesulfonic acid;N,N-diethylethanamine (CID 13070088) is 2-aminoethanesulfonic acid;N,N-diethylethanamine.
What is the SMILES notation for 2-aminoethanesulfonic acid;N,N-diethylethanamine?
The canonical SMILES for 2-aminoethanesulfonic acid;N,N-diethylethanamine is CCN(CC)CC.NCCS(=O)(=O)O.
What is the InChIKey of 2-aminoethanesulfonic acid;N,N-diethylethanamine?
The InChIKey is OFGSMYBENDTHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.C2H7NO3S/c1-4-7(5-2)6-3;3-1-2-7(4,5)6/h4-6H2,1-3H3;1-3H2,(H,4,5,6).
What are the key properties of 2-aminoethanesulfonic acid;N,N-diethylethanamine?
2-aminoethanesulfonic acid;N,N-diethylethanamine has a molecular weight of 226.34 g/mol, XLogP of 0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanesulfonic acid;N,N-diethylethanamine is sourced from PubChem (CID 13070088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).