3-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid;hydrochloride

C11H17ClN2O5S — CID 88744843

IUPAC3-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid;hydrochloride
SMILESCCN(CCCS(=O)(=O)O)c1ccc(N=O)c(O)c1.Cl
InChIInChI=1S/C11H16N2O5S.ClH/c1-2-13(6-3-7-19(16,17)18)9-4-5-10(12-15)11(14)8-9;/h4-5,8,14H,2-3,6-7H2,1H3,(H,16,17,18);1H
InChIKeyKJEWMGCXHIZDHM-UHFFFAOYSA-N
MW324.79 g/mol
LogP2.32
Rot. Bonds7

About 3-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid;hydrochloride

3-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid;hydrochloride (PubChem CID 88744843) has the molecular formula C11H17ClN2O5S and a molecular weight of 324.79 g/mol. Its IUPAC name is 3-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid;hydrochloride.

Molecular Properties

Compound Name3-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid;hydrochloride
PubChem CID88744843
Molecular FormulaC11H17ClN2O5S
Molecular Weight324.79 g/mol
Exact Mass324.05
IUPAC Name3-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid;hydrochloride
SMILESCCN(CCCS(=O)(=O)O)c1ccc(N=O)c(O)c1.Cl
InChIInChI=1S/C11H16N2O5S.ClH/c1-2-13(6-3-7-19(16,17)18)9-4-5-10(12-15)11(14)8-9;/h4-5,8,14H,2-3,6-7H2,1H3,(H,16,17,18);1H
InChIKeyKJEWMGCXHIZDHM-UHFFFAOYSA-N
XLogP2.32
TPSA107.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid;hydrochloride?
The IUPAC name of 3-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid;hydrochloride (CID 88744843) is 3-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid;hydrochloride.
What is the SMILES notation for 3-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid;hydrochloride?
The canonical SMILES for 3-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid;hydrochloride is CCN(CCCS(=O)(=O)O)c1ccc(N=O)c(O)c1.Cl.
What is the InChIKey of 3-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid;hydrochloride?
The InChIKey is KJEWMGCXHIZDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5S.ClH/c1-2-13(6-3-7-19(16,17)18)9-4-5-10(12-15)11(14)8-9;/h4-5,8,14H,2-3,6-7H2,1H3,(H,16,17,18);1H.
What are the key properties of 3-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid;hydrochloride?
3-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid;hydrochloride has a molecular weight of 324.79 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid;hydrochloride is sourced from PubChem (CID 88744843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).