5-(diethylamino)-4-hydroxypent-2-enal;propane-1-sulfonic acid

C12H25NO5S — CID 174880943

IUPAC5-(diethylamino)-4-hydroxypent-2-enal;propane-1-sulfonic acid
SMILESCCCS(=O)(=O)O.CCN(CC)CC(O)C=CC=O
InChIInChI=1S/C9H17NO2.C3H8O3S/c1-3-10(4-2)8-9(12)6-5-7-11;1-2-3-7(4,5)6/h5-7,9,12H,3-4,8H2,1-2H3;2-3H2,1H3,(H,4,5,6)
InChIKeyLJTZHAZRMXLCPP-UHFFFAOYSA-N
MW295.40 g/mol
LogP0.73
Rot. Bonds8

About 5-(diethylamino)-4-hydroxypent-2-enal;propane-1-sulfonic acid

5-(diethylamino)-4-hydroxypent-2-enal;propane-1-sulfonic acid (PubChem CID 174880943) has the molecular formula C12H25NO5S and a molecular weight of 295.40 g/mol. Its IUPAC name is 5-(diethylamino)-4-hydroxypent-2-enal;propane-1-sulfonic acid.

Molecular Properties

Compound Name5-(diethylamino)-4-hydroxypent-2-enal;propane-1-sulfonic acid
PubChem CID174880943
Molecular FormulaC12H25NO5S
Molecular Weight295.40 g/mol
Exact Mass295.15
IUPAC Name5-(diethylamino)-4-hydroxypent-2-enal;propane-1-sulfonic acid
SMILESCCCS(=O)(=O)O.CCN(CC)CC(O)C=CC=O
InChIInChI=1S/C9H17NO2.C3H8O3S/c1-3-10(4-2)8-9(12)6-5-7-11;1-2-3-7(4,5)6/h5-7,9,12H,3-4,8H2,1-2H3;2-3H2,1H3,(H,4,5,6)
InChIKeyLJTZHAZRMXLCPP-UHFFFAOYSA-N
XLogP0.73
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-(diethylamino)-4-hydroxypent-2-enal;propane-1-sulfonic acid with MolForge

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

Launch Full Analysis

Related Compounds

ethane;pentakis(propane-1-sulfonic acid)
CID 158893831
CID 121393600
CID 121393600
methanesulfonic acid;propane-1-sulfonic acid
CID 87924907
hydrazine;propane-1-sulfonic acid
CID 159325511
2-(diethylamino)-1-hydroxyethanesulfonic acid
CID 90014017
(4S)-4-hydroxynon-2-enal
CID 173082436
N-ethylethanamine;propane-1-sulfonic acid
CID 159426890
4-hydroxyoctadec-2-enal
CID 3025772
4-hydroxynonadec-2-enal
CID 3025773
N,N-diethylethanamine;ethanesulfonic acid
CID 86151336
N,N-dimethylpropan-1-amine;propane-1-sulfonic acid
CID 173037314
(2E,4E,6E,8E,10E)-12-hydroxytetradeca-2,4,6,8,10-pentaenal
CID 15755837

Frequently Asked Questions

What is the IUPAC name of 5-(diethylamino)-4-hydroxypent-2-enal;propane-1-sulfonic acid?
The IUPAC name of 5-(diethylamino)-4-hydroxypent-2-enal;propane-1-sulfonic acid (CID 174880943) is 5-(diethylamino)-4-hydroxypent-2-enal;propane-1-sulfonic acid.
What is the SMILES notation for 5-(diethylamino)-4-hydroxypent-2-enal;propane-1-sulfonic acid?
The canonical SMILES for 5-(diethylamino)-4-hydroxypent-2-enal;propane-1-sulfonic acid is CCCS(=O)(=O)O.CCN(CC)CC(O)C=CC=O.
What is the InChIKey of 5-(diethylamino)-4-hydroxypent-2-enal;propane-1-sulfonic acid?
The InChIKey is LJTZHAZRMXLCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2.C3H8O3S/c1-3-10(4-2)8-9(12)6-5-7-11;1-2-3-7(4,5)6/h5-7,9,12H,3-4,8H2,1-2H3;2-3H2,1H3,(H,4,5,6).
What are the key properties of 5-(diethylamino)-4-hydroxypent-2-enal;propane-1-sulfonic acid?
5-(diethylamino)-4-hydroxypent-2-enal;propane-1-sulfonic acid has a molecular weight of 295.40 g/mol, XLogP of 0.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylamino)-4-hydroxypent-2-enal;propane-1-sulfonic acid is sourced from PubChem (CID 174880943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).