3-[1-(3-phenylprop-2-ynyl)piperidin-1-ium-1-yl]propane-1-sulfonate

C17H23NO3S — CID 4642982

IUPAC3-[1-(3-phenylprop-2-ynyl)piperidin-1-ium-1-yl]propane-1-sulfonate
SMILESO=S(=O)([O-])CCC[N+]1(CC#Cc2ccccc2)CCCCC1
InChIInChI=1S/C17H23NO3S/c19-22(20,21)16-8-15-18(12-5-2-6-13-18)14-7-11-17-9-3-1-4-10-17/h1,3-4,9-10H,2,5-6,8,12-16H2
InChIKeyQRFKUHBGFDJVKE-UHFFFAOYSA-N
MW321.44 g/mol
LogP1.97
Rot. Bonds5

About 3-[1-(3-phenylprop-2-ynyl)piperidin-1-ium-1-yl]propane-1-sulfonate

3-[1-(3-phenylprop-2-ynyl)piperidin-1-ium-1-yl]propane-1-sulfonate (PubChem CID 4642982) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is 3-[1-(3-phenylprop-2-ynyl)piperidin-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[1-(3-phenylprop-2-ynyl)piperidin-1-ium-1-yl]propane-1-sulfonate
PubChem CID4642982
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name3-[1-(3-phenylprop-2-ynyl)piperidin-1-ium-1-yl]propane-1-sulfonate
SMILESO=S(=O)([O-])CCC[N+]1(CC#Cc2ccccc2)CCCCC1
InChIInChI=1S/C17H23NO3S/c19-22(20,21)16-8-15-18(12-5-2-6-13-18)14-7-11-17-9-3-1-4-10-17/h1,3-4,9-10H,2,5-6,8,12-16H2
InChIKeyQRFKUHBGFDJVKE-UHFFFAOYSA-N
XLogP1.97
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-phenylprop-2-ynyl)piperidin-1-ium-1-yl]propane-1-sulfonate?
The IUPAC name of 3-[1-(3-phenylprop-2-ynyl)piperidin-1-ium-1-yl]propane-1-sulfonate (CID 4642982) is 3-[1-(3-phenylprop-2-ynyl)piperidin-1-ium-1-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[1-(3-phenylprop-2-ynyl)piperidin-1-ium-1-yl]propane-1-sulfonate?
The canonical SMILES for 3-[1-(3-phenylprop-2-ynyl)piperidin-1-ium-1-yl]propane-1-sulfonate is O=S(=O)([O-])CCC[N+]1(CC#Cc2ccccc2)CCCCC1.
What is the InChIKey of 3-[1-(3-phenylprop-2-ynyl)piperidin-1-ium-1-yl]propane-1-sulfonate?
The InChIKey is QRFKUHBGFDJVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c19-22(20,21)16-8-15-18(12-5-2-6-13-18)14-7-11-17-9-3-1-4-10-17/h1,3-4,9-10H,2,5-6,8,12-16H2.
What are the key properties of 3-[1-(3-phenylprop-2-ynyl)piperidin-1-ium-1-yl]propane-1-sulfonate?
3-[1-(3-phenylprop-2-ynyl)piperidin-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 321.44 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-phenylprop-2-ynyl)piperidin-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 4642982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).