2-(dibutylamino)ethanol;3-propan-2-ylbenzenesulfonic acid

C19H35NO4S — CID 71655953

IUPAC2-(dibutylamino)ethanol;3-propan-2-ylbenzenesulfonic acid
SMILESCC(C)c1cccc(S(=O)(=O)O)c1.CCCCN(CCO)CCCC
InChIInChI=1S/C10H23NO.C9H12O3S/c1-3-5-7-11(9-10-12)8-6-4-2;1-7(2)8-4-3-5-9(6-8)13(10,11)12/h12H,3-10H2,1-2H3;3-7H,1-2H3,(H,10,11,12)
InChIKeyCDXYBXOUPXDSPI-UHFFFAOYSA-N
MW373.56 g/mol
LogP3.94
Rot. Bonds10

About 2-(dibutylamino)ethanol;3-propan-2-ylbenzenesulfonic acid

2-(dibutylamino)ethanol;3-propan-2-ylbenzenesulfonic acid (PubChem CID 71655953) has the molecular formula C19H35NO4S and a molecular weight of 373.56 g/mol. Its IUPAC name is 2-(dibutylamino)ethanol;3-propan-2-ylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(dibutylamino)ethanol;3-propan-2-ylbenzenesulfonic acid
PubChem CID71655953
Molecular FormulaC19H35NO4S
Molecular Weight373.56 g/mol
Exact Mass373.23
IUPAC Name2-(dibutylamino)ethanol;3-propan-2-ylbenzenesulfonic acid
SMILESCC(C)c1cccc(S(=O)(=O)O)c1.CCCCN(CCO)CCCC
InChIInChI=1S/C10H23NO.C9H12O3S/c1-3-5-7-11(9-10-12)8-6-4-2;1-7(2)8-4-3-5-9(6-8)13(10,11)12/h12H,3-10H2,1-2H3;3-7H,1-2H3,(H,10,11,12)
InChIKeyCDXYBXOUPXDSPI-UHFFFAOYSA-N
XLogP3.94
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.56
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(dibutylamino)ethanol;3-propan-2-ylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(dibutylamino)ethanol;3-propan-2-ylbenzenesulfonic acid?
The IUPAC name of 2-(dibutylamino)ethanol;3-propan-2-ylbenzenesulfonic acid (CID 71655953) is 2-(dibutylamino)ethanol;3-propan-2-ylbenzenesulfonic acid.
What is the SMILES notation for 2-(dibutylamino)ethanol;3-propan-2-ylbenzenesulfonic acid?
The canonical SMILES for 2-(dibutylamino)ethanol;3-propan-2-ylbenzenesulfonic acid is CC(C)c1cccc(S(=O)(=O)O)c1.CCCCN(CCO)CCCC.
What is the InChIKey of 2-(dibutylamino)ethanol;3-propan-2-ylbenzenesulfonic acid?
The InChIKey is CDXYBXOUPXDSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23NO.C9H12O3S/c1-3-5-7-11(9-10-12)8-6-4-2;1-7(2)8-4-3-5-9(6-8)13(10,11)12/h12H,3-10H2,1-2H3;3-7H,1-2H3,(H,10,11,12).
What are the key properties of 2-(dibutylamino)ethanol;3-propan-2-ylbenzenesulfonic acid?
2-(dibutylamino)ethanol;3-propan-2-ylbenzenesulfonic acid has a molecular weight of 373.56 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibutylamino)ethanol;3-propan-2-ylbenzenesulfonic acid is sourced from PubChem (CID 71655953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).