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

C27H38N2O3S — CID 6439669

IUPAC4-[4-[(1E,3E)-4-[4-(dibutylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]butane-1-sulfonate
SMILESCCCCN(CCCC)c1ccc(/C=C/C=C/c2cc[n+](CCCCS(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C27H38N2O3S/c1-3-5-20-29(21-6-4-2)27-15-13-25(14-16-27)11-7-8-12-26-17-22-28(23-18-26)19-9-10-24-33(30,31)32/h7-8,11-18,22-23H,3-6,9-10,19-21,24H2,1-2H3
InChIKeyAGTMTHJNRMNTDK-UHFFFAOYSA-N
MW470.68 g/mol
LogP5.43
Rot. Bonds15

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

4-[4-[(1E,3E)-4-[4-(dibutylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]butane-1-sulfonate (PubChem CID 6439669) has the molecular formula C27H38N2O3S and a molecular weight of 470.68 g/mol. Its IUPAC name is 4-[4-[(1E,3E)-4-[4-(dibutylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[4-[(1E,3E)-4-[4-(dibutylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]butane-1-sulfonate
PubChem CID6439669
Molecular FormulaC27H38N2O3S
Molecular Weight470.68 g/mol
Exact Mass470.26
IUPAC Name4-[4-[(1E,3E)-4-[4-(dibutylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]butane-1-sulfonate
SMILESCCCCN(CCCC)c1ccc(/C=C/C=C/c2cc[n+](CCCCS(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C27H38N2O3S/c1-3-5-20-29(21-6-4-2)27-15-13-25(14-16-27)11-7-8-12-26-17-22-28(23-18-26)19-9-10-24-33(30,31)32/h7-8,11-18,22-23H,3-6,9-10,19-21,24H2,1-2H3
InChIKeyAGTMTHJNRMNTDK-UHFFFAOYSA-N
XLogP5.43
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.68
LogP ≤ 55.43
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': 'Aliphatic_long_chain', '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 4-[4-[(1E,3E)-4-[4-(dibutylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]butane-1-sulfonate?
The IUPAC name of 4-[4-[(1E,3E)-4-[4-(dibutylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]butane-1-sulfonate (CID 6439669) is 4-[4-[(1E,3E)-4-[4-(dibutylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]butane-1-sulfonate.
What is the SMILES notation for 4-[4-[(1E,3E)-4-[4-(dibutylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]butane-1-sulfonate?
The canonical SMILES for 4-[4-[(1E,3E)-4-[4-(dibutylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]butane-1-sulfonate is CCCCN(CCCC)c1ccc(/C=C/C=C/c2cc[n+](CCCCS(=O)(=O)[O-])cc2)cc1.
What is the InChIKey of 4-[4-[(1E,3E)-4-[4-(dibutylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]butane-1-sulfonate?
The InChIKey is AGTMTHJNRMNTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O3S/c1-3-5-20-29(21-6-4-2)27-15-13-25(14-16-27)11-7-8-12-26-17-22-28(23-18-26)19-9-10-24-33(30,31)32/h7-8,11-18,22-23H,3-6,9-10,19-21,24H2,1-2H3.
What are the key properties of 4-[4-[(1E,3E)-4-[4-(dibutylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]butane-1-sulfonate?
4-[4-[(1E,3E)-4-[4-(dibutylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]butane-1-sulfonate has a molecular weight of 470.68 g/mol, XLogP of 5.43, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1E,3E)-4-[4-(dibutylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]butane-1-sulfonate is sourced from PubChem (CID 6439669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).