3-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]propane-1-sulfonate

C20H24N2O3S — CID 2274224

IUPAC3-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]propane-1-sulfonate
SMILESCN(C)c1ccc(/C=C/C=C/c2cc[n+](CCCS(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C20H24N2O3S/c1-21(2)20-10-8-18(9-11-20)6-3-4-7-19-12-15-22(16-13-19)14-5-17-26(23,24)25/h3-4,6-13,15-16H,5,14,17H2,1-2H3
InChIKeyQEENOGDGAIEBEG-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.70
Rot. Bonds8

About 3-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]propane-1-sulfonate

3-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]propane-1-sulfonate (PubChem CID 2274224) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 3-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]propane-1-sulfonate
PubChem CID2274224
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name3-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]propane-1-sulfonate
SMILESCN(C)c1ccc(/C=C/C=C/c2cc[n+](CCCS(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C20H24N2O3S/c1-21(2)20-10-8-18(9-11-20)6-3-4-7-19-12-15-22(16-13-19)14-5-17-26(23,24)25/h3-4,6-13,15-16H,5,14,17H2,1-2H3
InChIKeyQEENOGDGAIEBEG-UHFFFAOYSA-N
XLogP2.70
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]propane-1-sulfonate?
The IUPAC name of 3-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]propane-1-sulfonate (CID 2274224) is 3-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]propane-1-sulfonate?
The canonical SMILES for 3-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]propane-1-sulfonate is CN(C)c1ccc(/C=C/C=C/c2cc[n+](CCCS(=O)(=O)[O-])cc2)cc1.
What is the InChIKey of 3-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]propane-1-sulfonate?
The InChIKey is QEENOGDGAIEBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-21(2)20-10-8-18(9-11-20)6-3-4-7-19-12-15-22(16-13-19)14-5-17-26(23,24)25/h3-4,6-13,15-16H,5,14,17H2,1-2H3.
What are the key properties of 3-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]propane-1-sulfonate?
3-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 372.49 g/mol, XLogP of 2.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 2274224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).