3-[3,5-bis(phenylselanyl)pyridin-1-ium-1-yl]propane-1-sulfonate

C20H19NO3SSe2 — CID 177396294

IUPAC3-[3,5-bis(phenylselanyl)pyridin-1-ium-1-yl]propane-1-sulfonate
SMILESO=S(=O)([O-])CCC[n+]1cc([Se]c2ccccc2)cc([Se]c2ccccc2)c1
InChIInChI=1S/C20H19NO3SSe2/c22-25(23,24)13-7-12-21-15-19(26-17-8-3-1-4-9-17)14-20(16-21)27-18-10-5-2-6-11-18/h1-6,8-11,14-16H,7,12-13H2
InChIKeyDMRTWNFLPGEXOC-UHFFFAOYSA-N
MW511.36 g/mol
LogP-0.78
Rot. Bonds8

About 3-[3,5-bis(phenylselanyl)pyridin-1-ium-1-yl]propane-1-sulfonate

3-[3,5-bis(phenylselanyl)pyridin-1-ium-1-yl]propane-1-sulfonate (PubChem CID 177396294) has the molecular formula C20H19NO3SSe2 and a molecular weight of 511.36 g/mol. Its IUPAC name is 3-[3,5-bis(phenylselanyl)pyridin-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[3,5-bis(phenylselanyl)pyridin-1-ium-1-yl]propane-1-sulfonate
PubChem CID177396294
Molecular FormulaC20H19NO3SSe2
Molecular Weight511.36 g/mol
Exact Mass512.94
IUPAC Name3-[3,5-bis(phenylselanyl)pyridin-1-ium-1-yl]propane-1-sulfonate
SMILESO=S(=O)([O-])CCC[n+]1cc([Se]c2ccccc2)cc([Se]c2ccccc2)c1
InChIInChI=1S/C20H19NO3SSe2/c22-25(23,24)13-7-12-21-15-19(26-17-8-3-1-4-9-17)14-20(16-21)27-18-10-5-2-6-11-18/h1-6,8-11,14-16H,7,12-13H2
InChIKeyDMRTWNFLPGEXOC-UHFFFAOYSA-N
XLogP-0.78
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.36
LogP ≤ 5-0.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-phenylselanylpyridin-1-ium-1-yl)propane-1-sulfonate
CID 177492621
4-cyano-4-phenylbutane-1-sulfonate
CID 131716210
hydron;4-triphenylphosphaniumylbutane-1-sulfonate
CID 101393310
sodium 3-(N-ethylanilino)propane-1-sulfonate
CID 23685294
6-phenyldodecane-1-sulfonate
CID 100958077
phenylselanylbenzene;dihydrochloride
CID 87206847
3-[3-(dimethylcarbamoyl)pyridin-1-ium-1-yl]propane-1-sulfonate
CID 4602875
4-(4-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate
CID 146220302
1-phenylpyridin-1-ium;tetradecane-1-sulfonate;hydrate
CID 139204571
3-[2-[2-[2-[2-[1-(3-sulfonatopropyl)pyridin-1-ium-2-yl]ethylsulfanyl]ethylsulfanyl]ethyl]pyridin-1-ium-1-yl]propane-1-sulfonate
CID 139533778
3-[4-[9,9-dipropyl-7-[1-(3-sulfonatopropyl)pyridin-1-ium-4-yl]fluoren-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate
CID 10675746
butane-1-sulfonate;dodecane-1-sulfonate;ethanesulfonate;hexadecane-1-sulfonate;hexane-1-sulfonate;octane-1-sulfonate;hexakis(triphenylsulfanium)
CID 159975545

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(phenylselanyl)pyridin-1-ium-1-yl]propane-1-sulfonate?
The IUPAC name of 3-[3,5-bis(phenylselanyl)pyridin-1-ium-1-yl]propane-1-sulfonate (CID 177396294) is 3-[3,5-bis(phenylselanyl)pyridin-1-ium-1-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[3,5-bis(phenylselanyl)pyridin-1-ium-1-yl]propane-1-sulfonate?
The canonical SMILES for 3-[3,5-bis(phenylselanyl)pyridin-1-ium-1-yl]propane-1-sulfonate is O=S(=O)([O-])CCC[n+]1cc([Se]c2ccccc2)cc([Se]c2ccccc2)c1.
What is the InChIKey of 3-[3,5-bis(phenylselanyl)pyridin-1-ium-1-yl]propane-1-sulfonate?
The InChIKey is DMRTWNFLPGEXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3SSe2/c22-25(23,24)13-7-12-21-15-19(26-17-8-3-1-4-9-17)14-20(16-21)27-18-10-5-2-6-11-18/h1-6,8-11,14-16H,7,12-13H2.
What are the key properties of 3-[3,5-bis(phenylselanyl)pyridin-1-ium-1-yl]propane-1-sulfonate?
3-[3,5-bis(phenylselanyl)pyridin-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 511.36 g/mol, XLogP of -0.78, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(phenylselanyl)pyridin-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 177396294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).