N,N-diethylethanamine;2-hydroxyethanesulfonic acid

C8H21NO4S — CID 13139006

IUPACN,N-diethylethanamine;2-hydroxyethanesulfonic acid
SMILESCCN(CC)CC.O=S(=O)(O)CCO
InChIInChI=1S/C6H15N.C2H6O4S/c1-4-7(5-2)6-3;3-1-2-7(4,5)6/h4-6H2,1-3H3;3H,1-2H2,(H,4,5,6)
InChIKeyBODAYWHCJYJTFD-UHFFFAOYSA-N
MW227.33 g/mol
LogP0.21
Rot. Bonds5

About N,N-diethylethanamine;2-hydroxyethanesulfonic acid

N,N-diethylethanamine;2-hydroxyethanesulfonic acid (PubChem CID 13139006) has the molecular formula C8H21NO4S and a molecular weight of 227.33 g/mol. Its IUPAC name is N,N-diethylethanamine;2-hydroxyethanesulfonic acid.

Molecular Properties

Compound NameN,N-diethylethanamine;2-hydroxyethanesulfonic acid
PubChem CID13139006
Molecular FormulaC8H21NO4S
Molecular Weight227.33 g/mol
Exact Mass227.12
IUPAC NameN,N-diethylethanamine;2-hydroxyethanesulfonic acid
SMILESCCN(CC)CC.O=S(=O)(O)CCO
InChIInChI=1S/C6H15N.C2H6O4S/c1-4-7(5-2)6-3;3-1-2-7(4,5)6/h4-6H2,1-3H3;3H,1-2H2,(H,4,5,6)
InChIKeyBODAYWHCJYJTFD-UHFFFAOYSA-N
XLogP0.21
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 50.21
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 N,N-diethylethanamine;2-hydroxyethanesulfonic acid?
The IUPAC name of N,N-diethylethanamine;2-hydroxyethanesulfonic acid (CID 13139006) is N,N-diethylethanamine;2-hydroxyethanesulfonic acid.
What is the SMILES notation for N,N-diethylethanamine;2-hydroxyethanesulfonic acid?
The canonical SMILES for N,N-diethylethanamine;2-hydroxyethanesulfonic acid is CCN(CC)CC.O=S(=O)(O)CCO.
What is the InChIKey of N,N-diethylethanamine;2-hydroxyethanesulfonic acid?
The InChIKey is BODAYWHCJYJTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.C2H6O4S/c1-4-7(5-2)6-3;3-1-2-7(4,5)6/h4-6H2,1-3H3;3H,1-2H2,(H,4,5,6).
What are the key properties of N,N-diethylethanamine;2-hydroxyethanesulfonic acid?
N,N-diethylethanamine;2-hydroxyethanesulfonic acid has a molecular weight of 227.33 g/mol, XLogP of 0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;2-hydroxyethanesulfonic acid is sourced from PubChem (CID 13139006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).